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Identification
NameDiphosphate
Accession NumberDB04160  (EXPT01258)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number2466-09-3
WeightAverage: 173.9433
Monoisotopic: 173.911925378
Chemical FormulaO7P2
InChI KeyXPPKVPWEQAFLFU-UHFFFAOYSA-J
InChI
InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4
IUPAC Name
(phosphonatooxy)phosphonate
SMILES
[O-]P([O-])(=O)OP([O-])([O-])=O
Taxonomy
DescriptionThis compound belongs to the class of inorganic compounds known as non-metal pyrophosphates. These are inorganic non-metallic compoundscontaining a pyrophosphate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal pyrophosphates
Direct ParentNon-metal pyrophosphates
Alternative Parents
Substituents
  • Non-metal pyrophosphate
  • Inorganic oxide
  • Acyclic compound
Molecular FrameworkAcyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
Pathways
PathwayCategorySMPDB ID
Corticotropin Activation of Cortisol ProductionSignalingSMP00310
Vasopressin Regulation of Water HomeostasisSignalingSMP00322
Abacavir Action PathwayDrug actionSMP00737
Lamivudine Action PathwayDrug actionSMP00742
Rilpivirine Action PathwayDrug actionSMP00744
Excitatory Neural Signalling Through 5-HTR 4 and SerotoninSignalingSMP00309
Emtricitabine Action PathwayDrug actionSMP00741
Nevirapine Action PathwayDrug actionSMP00743
Biotinidase DeficiencyDiseaseSMP00174
Excitatory Neural Signalling Through 5-HTR 6 and Serotonin SignalingSMP00312
Intracellular Signalling Through Histamine H2 Receptor and HistamineSignalingSMP00335
Multiple carboxylase deficiency, neonatal or early onset formDiseaseSMP00564
Zalcitabine Action PathwayDrug actionSMP00746
Biotin MetabolismMetabolicSMP00066
Excitatory Neural Signalling Through 5-HTR 7 and Serotonin SignalingSMP00311
Intracellular Signalling Through FSH Receptor and Follicle Stimulating HormoneSignalingSMP00333
Intracellular Signalling Through LHCGR Receptor and Luteinizing Hormone/ChoriogonadotropinSignalingSMP00338
Delavirdine Action PathwayDrug actionSMP00738
Stavudine Action PathwayDrug actionSMP00745
Thioguanine Metabolism PathwayDrug metabolismSMP00647
Efavirenz Action PathwayDrug actionSMP00740
Zidovudine Action PathwayDrug actionSMP00747
Ubiquinone BiosynthesisMetabolicSMP00065
Phenylacetate MetabolismMetabolicSMP00126
Intracellular Signalling Through PGD2 receptor and Prostaglandin D2SignalingSMP00343
Didanosine Action PathwayDrug actionSMP00739
Mitochondrial Beta-Oxidation of Short Chain Saturated Fatty AcidsMetabolicSMP00480
Short-chain 3-hydroxyacyl-CoA dehydrogenase deficiency (SCHAD)DiseaseSMP00568
Dopamine Activation of Neurological Reward SystemSignalingSMP00308
Intracellular Signalling Through Prostacyclin Receptor and ProstacyclinSignalingSMP00354
Intracellular Signalling Through Adenosine Receptor A2b and AdenosineSignalingSMP00321
Inositol MetabolismMetabolicSMP00011
Lamivudine Metabolism PathwayDrug metabolismSMP00649
Mitochondrial Beta-Oxidation of Medium Chain Saturated Fatty AcidsMetabolicSMP00481
Intracellular Signalling Through Adenosine Receptor A2a and AdenosineSignalingSMP00320
Galactosemia IIIDiseaseSMP00496
Very-long-chain acyl coa dehydrogenase deficiency (VLCAD)DiseaseSMP00540
Glycogen synthetase deficiencyDiseaseSMP00552
Glycogenosis, Type IV. Amylopectinosis, Anderson diseaseDiseaseSMP00554
Fatty acid MetabolismMetabolicSMP00051
Riboflavin MetabolismMetabolicSMP00070
Starch and Sucrose MetabolismMetabolicSMP00058
Oxidation of Branched Chain Fatty AcidsMetabolicSMP00030
Nucleotide Sugars MetabolismMetabolicSMP00010
Ethylmalonic EncephalopathyDiseaseSMP00181
Carnitine palmitoyl transferase deficiency (II)DiseaseSMP00541
Glycogenosis, Type III. Cori disease, Debrancher glycogenosisDiseaseSMP00553
Glycogenosis, Type VI. Hers diseaseDiseaseSMP00555
Selenoamino Acid MetabolismMetabolicSMP00029
Butyrate MetabolismMetabolicSMP00073
Ethanol DegradationMetabolicSMP00449
Sulfate/Sulfite MetabolismMetabolicSMP00041
Short Chain Acyl CoA Dehydrogenase Deficiency (SCAD Deficiency)DiseaseSMP00235
Refsum DiseaseDiseaseSMP00451
Carnitine palmitoyl transferase deficiency (I)DiseaseSMP00538
Trifunctional protein deficiencyDiseaseSMP00545
Sucrase-isomaltase deficiencyDiseaseSMP00557
Pantothenate and CoA BiosynthesisMetabolicSMP00027
Glutaric Aciduria Type IDiseaseSMP00185
Medium chain acyl-coa dehydrogenase deficiency (MCAD)DiseaseSMP00542
Mucopolysaccharidosis VI. Sly syndromeDiseaseSMP00556
Mitochondrial Beta-Oxidation of Long Chain Saturated Fatty AcidsMetabolicSMP00482
Galactosemia II (GALK)DiseaseSMP00495
Sulfite oxidase deficiencyDiseaseSMP00532
Long chain acyl-CoA dehydrogenase deficiency (LCAD)DiseaseSMP00539
Valproic Acid Metabolism PathwayDrug metabolismSMP00635
Phytanic Acid Peroxisomal OxidationMetabolicSMP00450
Cholesteryl ester storage diseaseDiseaseSMP00508
Mercaptopurine Metabolism PathwayDrug metabolismSMP00609
DesmosterolosisDiseaseSMP00386
Salla Disease/Infantile Sialic Acid Storage DiseaseDiseaseSMP00240
Congenital Bile Acid Synthesis Defect Type IIIDiseaseSMP00318
Zoledronate Action PathwayDrug actionSMP00107
Atorvastatin Action PathwayDrug actionSMP00131
Betaine MetabolismMetabolicSMP00123
Histidine MetabolismMetabolicSMP00044
Steroid BiosynthesisMetabolicSMP00023
Chondrodysplasia Punctata II, X Linked Dominant (CDPX2)DiseaseSMP00388
HistidinemiaDiseaseSMP00191
Alendronate Action PathwayDrug actionSMP00095
Propanoate MetabolismMetabolicSMP00016
Nicotinate and Nicotinamide MetabolismMetabolicSMP00048
Familial Hypercholanemia (FHCA)DiseaseSMP00317
Malonic AciduriaDiseaseSMP00198
HypercholesterolemiaDiseaseSMP00209
Lovastatin Action PathwayDrug actionSMP00099
Cerivastatin Action PathwayDrug actionSMP00111
Malonyl-coa decarboxylase deficiencyDiseaseSMP00502
Hyper-IgD syndromeDiseaseSMP00509
Congenital disorder of glycosylation CDG-IIdDiseaseSMP00579
Cystinosis, ocular nonnephropathicDiseaseSMP00722
Fructose intolerance, hereditaryDiseaseSMP00725
Primary Hyperoxaluria Type IDiseaseSMP00352
Smith-Lemli-Opitz Syndrome (SLOS)DiseaseSMP00389
Simvastatin Action PathwayDrug actionSMP00082
Rosuvastatin Action PathwayDrug actionSMP00092
Cerebrotendinous Xanthomatosis (CTX)DiseaseSMP00315
Pamidronate Action PathwayDrug actionSMP00117
Beta-mercaptolactate-cysteine disulfiduriaDiseaseSMP00499
Wolman diseaseDiseaseSMP00511
Alanine MetabolismMetabolicSMP00055
Cysteine MetabolismMetabolicSMP00013
Fructose and Mannose DegradationMetabolicSMP00064
Spermidine and Spermine BiosynthesisMetabolicSMP00445
Lactose SynthesisMetabolicSMP00444
Lysosomal Acid Lipase Deficiency (Wolman Disease)DiseaseSMP00319
Lactic AcidemiaDiseaseSMP00313
Ibandronate Action PathwayDrug actionSMP00079
Pravastatin Action PathwayDrug actionSMP00089
Bile Acid BiosynthesisMetabolicSMP00035
Zellweger SyndromeDiseaseSMP00316
Methylmalonic Aciduria Due to Cobalamin-Related DisordersDiseaseSMP00201
Tay-Sachs DiseaseDiseaseSMP00390
Sialuria or French Type SialuriaDiseaseSMP00217
Risedronate Action PathwayDrug actionSMP00112
Mevalonic aciduriaDiseaseSMP00510
FructosuriaDiseaseSMP00561
GLUT-1 deficiency syndromeDiseaseSMP00580
Congenital Bile Acid Synthesis Defect Type IIDiseaseSMP00314
GalactosemiaDiseaseSMP00182
Fluvastatin Action PathwayDrug actionSMP00119
G(M2)-Gangliosidosis: Variant B, Tay-sachs diseaseDiseaseSMP00534
27-Hydroxylase DeficiencyDiseaseSMP00720
Amino Sugar MetabolismMetabolicSMP00045
Pyruvate Carboxylase DeficiencyDiseaseSMP00350
CHILD SyndromeDiseaseSMP00387
Sialuria or French Type SialuriaDiseaseSMP00216
Galactose MetabolismMetabolicSMP00043
Azithromycin Action PathwayDrug actionSMP00247
Gentamicin Action PathwayDrug actionSMP00254
Streptomycin Action PathwayDrug actionSMP00259
Pyruvate kinase deficiencyDiseaseSMP00559
Chloramphenicol Action PathwayDrug actionSMP00729
Ammonia RecyclingMetabolicSMP00009
Phenylalanine and Tyrosine MetabolismMetabolicSMP00008
Pyruvate MetabolismMetabolicSMP00060
Pyruvate Dehydrogenase Complex DeficiencyDiseaseSMP00212
Urea CycleMetabolicSMP00059
Ornithine Transcarbamylase Deficiency (OTC Deficiency)DiseaseSMP00205
Aspartate MetabolismMetabolicSMP00067
Leigh SyndromeDiseaseSMP00196
Argininosuccinic AciduriaDiseaseSMP00003
Carbamoyl Phosphate Synthetase DeficiencyDiseaseSMP00002
Erythromycin Action PathwayDrug actionSMP00250
Telithromycin Action PathwayDrug actionSMP00252
Netilmicin Action PathwayDrug actionSMP00257
Tetracycline Action PathwayDrug actionSMP00294
Tigecycline Action PathwayDrug actionSMP00712
Paromomycin Action PathwayDrug actionSMP00714
Methacycline Action PathwayDrug actionSMP00727
Canavan DiseaseDiseaseSMP00175
Tyrosinemia Type 2 (or Richner-Hanhart syndrome)DiseaseSMP00369
Clomocycline Action PathwayDrug actionSMP00262
Clarithromycin Action PathwayDrug actionSMP00248
Kanamycin Action PathwayDrug actionSMP00255
Demeclocycline Action PathwayDrug actionSMP00290
Minocycline Action PathwayDrug actionSMP00292
Troleandomycin Action PathwayDrug actionSMP00730
HypoacetylaspartiaDiseaseSMP00192
PhenylketonuriaDiseaseSMP00206
Tyrosinemia Type 3 (TYRO3)DiseaseSMP00370
ArgininemiaDiseaseSMP00357
Clindamycin Action PathwayDrug actionSMP00249
Neomycin Action PathwayDrug actionSMP00256
Doxycycline Action PathwayDrug actionSMP00291
Oxytetracycline Action PathwayDrug actionSMP00293
Tobramycin Action PathwayDrug actionSMP00711
Arbekacin Action PathwayDrug actionSMP00713
Rolitetracycline Action PathwayDrug actionSMP00726
Josamycin Action PathwayDrug actionSMP00731
Citrullinemia Type IDiseaseSMP00001
Roxithromycin Action PathwayDrug actionSMP00251
Amikacin Action PathwayDrug actionSMP00253
Spectinomycin Action PathwayDrug actionSMP00258
Lymecycline Action PathwayDrug actionSMP00295
Primary hyperoxaluria II, PH2DiseaseSMP00558
Lincomycin Action PathwayDrug actionSMP00728
Pyruvate Decarboxylase E1 Component Deficiency (PDHE1 Deficiency)DiseaseSMP00334
Prolidase Deficiency (PD)DiseaseSMP00207
Guanidinoacetate Methyltransferase Deficiency (GAMT Deficiency)DiseaseSMP00188
Glycine N-methyltransferase DeficiencyDiseaseSMP00222
Pyrimidine MetabolismMetabolicSMP00046
Dihydropyrimidinase DeficiencyDiseaseSMP00178
Hyperornithinemia-hyperammonemia-homocitrullinuria [HHH-syndrome]DiseaseSMP00506
HomocarnosinosisDiseaseSMP00385
Hyperprolinemia Type IIDiseaseSMP00360
Cystathionine Beta-Synthase DeficiencyDiseaseSMP00177
Methionine Adenosyltransferase DeficiencyDiseaseSMP00221
Hyperprolinemia Type IDiseaseSMP00361
HypermethioninemiaDiseaseSMP00341
Tryptophan MetabolismMetabolicSMP00063
Beta Ureidopropionase DeficiencyDiseaseSMP00172
Creatine deficiency, guanidinoacetate methyltransferase deficiencyDiseaseSMP00504
Succinic semialdehyde dehydrogenase deficiencyDiseaseSMP00567
Methionine MetabolismMetabolicSMP00033
Prolinemia Type IIDiseaseSMP00208
S-Adenosylhomocysteine (SAH) Hydrolase DeficiencyDiseaseSMP00214
UMP Synthase Deiciency (Orotic Aciduria)DiseaseSMP00219
MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy)DiseaseSMP00202
Hyperornithinemia with gyrate atrophy (HOGA)DiseaseSMP00505
4-Hydroxybutyric Aciduria/Succinic Semialdehyde Dehydrogenase DeficiencyDiseaseSMP00243
L-arginine:glycine amidinotransferase deficiencyDiseaseSMP00507
Homocystinuria-megaloblastic anemia due to defect in cobalamin metabolism, cblG complementation typeDiseaseSMP00570
Arginine and Proline MetabolismMetabolicSMP00020
Arginine: Glycine Amidinotransferase Deficiency (AGAT Deficiency)DiseaseSMP00362
Ornithine Aminotransferase Deficiency (OAT Deficiency)DiseaseSMP00363
Methylenetetrahydrofolate Reductase Deficiency (MTHFRD)DiseaseSMP00340
Glutamate MetabolismMetabolicSMP00072
Hyperinsulinism-Hyperammonemia SyndromeDiseaseSMP00339
2-Hydroxyglutric Aciduria (D And L Form)DiseaseSMP00136
Purine MetabolismMetabolicSMP00050
Adenylosuccinate Lyase DeficiencyDiseaseSMP00167
Non Ketotic HyperglycinemiaDiseaseSMP00223
Azathioprine Action PathwayDrug actionSMP00427
Dimethylglycine Dehydrogenase DeficiencyDiseaseSMP00484
Xanthinuria type IIDiseaseSMP00513
Adenine phosphoribosyltransferase deficiency (APRT)DiseaseSMP00535
3-Phosphoglycerate dehydrogenase deficiencyDiseaseSMP00721
Lesch-Nyhan Syndrome (LNS)DiseaseSMP00364
Xanthine Dehydrogenase Deficiency (Xanthinuria)DiseaseSMP00220
Dihydropyrimidine Dehydrogenase Deficiency (DHPD)DiseaseSMP00179
Molybdenum Cofactor DeficiencyDiseaseSMP00203
Purine Nucleoside Phosphorylase DeficiencyDiseaseSMP00210
SarcosinemiaDiseaseSMP00244
Hyperglycinemia, non-ketoticDiseaseSMP00485
Mitochondrial DNA depletion syndromeDiseaseSMP00536
Adenosine Deaminase DeficiencyDiseaseSMP00144
AICA-RibosiduriaDiseaseSMP00168
Glycine and Serine MetabolismMetabolicSMP00004
Thioguanine Action PathwayDrug actionSMP00430
Disulfiram Action PathwayDrug actionSMP00429
Myoadenylate deaminase deficiencyDiseaseSMP00537
Dimethylglycine Dehydrogenase DeficiencyDiseaseSMP00242
Mercaptopurine Action PathwayDrug actionSMP00428
Xanthinuria type IDiseaseSMP00512
Gout or Kelley-Seegmiller SyndromeDiseaseSMP00365
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7458
Blood Brain Barrier+0.9868
Caco-2 permeable-0.6915
P-glycoprotein substrateNon-substrate0.8723
P-glycoprotein inhibitor INon-inhibitor0.9435
P-glycoprotein inhibitor IINon-inhibitor0.9596
Renal organic cation transporterNon-inhibitor0.9497
CYP450 2C9 substrateNon-substrate0.8692
CYP450 2D6 substrateNon-substrate0.8528
CYP450 3A4 substrateNon-substrate0.7126
CYP450 1A2 substrateNon-inhibitor0.8947
CYP450 2C9 substrateNon-inhibitor0.8759
CYP450 2D6 substrateNon-inhibitor0.9335
CYP450 2C19 substrateNon-inhibitor0.8574
CYP450 3A4 substrateNon-inhibitor0.9413
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9653
Ames testNon AMES toxic0.828
CarcinogenicityCarcinogens 0.6317
BiodegradationReady biodegradable0.835
Rat acute toxicity2.9431 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8422
hERG inhibition (predictor II)Non-inhibitor0.973
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point61 °CPhysProp
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Acidic)1.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area135.61 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity21.04 m3·mol-1ChemAxon
Polarizability9.03 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraGC-MSMS/MS
References
Synthesis Reference

Kiyoshi Nakayama, Hiroshi Hagino, “Method for preparing cytidine diphosphate choline.” U.S. Patent USRE0288861, issued August 15, 1972.

USRE0288861
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. NH(3)-dependent NAD(+) synthetase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
NH(3)-dependent NAD(+) synthetase P18843 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. Thymidylate kinase

Kind: protein

Organism: Mycobacterium tuberculosis

Pharmacological action: unknown

Components

Name UniProt ID Details
Thymidylate kinase O05891 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

3. Ferrichrome-iron receptor

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Ferrichrome-iron receptor P06971 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

4. Farnesyl diphosphate synthase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Farnesyl diphosphate synthase P22939 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

5. Isopentenyl-diphosphate Delta-isomerase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Isopentenyl-diphosphate Delta-isomerase Q46822 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

6. Adenylosuccinate synthetase

Kind: protein

Organism: Shigella flexneri

Pharmacological action: unknown

Components

Name UniProt ID Details
Adenylosuccinate synthetase Q83P33 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23