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Identification
NameDiphosphate
Accession NumberDB04160  (EXPT01258)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNII4E862E7GRQ
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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
NH(3)-dependent NAD(+) synthetaseProteinunknownNot AvailableEscherichia coli (strain K12)P18843 details
Thymidylate kinaseProteinunknownNot AvailableMycobacterium tuberculosisO05891 details
Ferrichrome-iron receptorProteinunknownNot AvailableEscherichia coli (strain K12)P06971 details
Farnesyl diphosphate synthaseProteinunknownNot AvailableEscherichia coli (strain K12)P22939 details
Isopentenyl-diphosphate Delta-isomeraseProteinunknownNot AvailableEscherichia coli (strain K12)Q46822 details
Adenylosuccinate synthetaseProteinunknownNot AvailableShigella flexneriQ83P33 details
Related Articles
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
Nucleotide Sugars MetabolismMetabolicSMP00010
Sulfate/Sulfite MetabolismMetabolicSMP00041
Galactose MetabolismMetabolicSMP00043
Pyrimidine MetabolismMetabolicSMP00046
Tryptophan MetabolismMetabolicSMP00063
Fructose and Mannose DegradationMetabolicSMP00064
Butyrate MetabolismMetabolicSMP00073
Alendronate Action PathwayDrug actionSMP00095
Zoledronate Action PathwayDrug actionSMP00107
Phenylacetate MetabolismMetabolicSMP00126
Adenylosuccinate Lyase DeficiencyDiseaseSMP00167
HistidinemiaDiseaseSMP00191
HypoacetylaspartiaDiseaseSMP00192
Molybdenum Cofactor DeficiencyDiseaseSMP00203
Purine Nucleoside Phosphorylase DeficiencyDiseaseSMP00210
Pyruvate Dehydrogenase Complex DeficiencyDiseaseSMP00212
S-Adenosylhomocysteine (SAH) Hydrolase DeficiencyDiseaseSMP00214
Glycine N-methyltransferase DeficiencyDiseaseSMP00222
Non Ketotic HyperglycinemiaDiseaseSMP00223
Salla Disease/Infantile Sialic Acid Storage DiseaseDiseaseSMP00240
Clarithromycin Action PathwayDrug actionSMP00248
Erythromycin Action PathwayDrug actionSMP00250
Roxithromycin Action PathwayDrug actionSMP00251
Kanamycin Action PathwayDrug actionSMP00255
Neomycin Action PathwayDrug actionSMP00256
Clomocycline Action PathwayDrug actionSMP00262
Excitatory Neural Signalling Through 5-HTR 4 and SerotoninSignalingSMP00309
Cerebrotendinous Xanthomatosis (CTX)DiseaseSMP00315
Intracellular Signalling Through Adenosine Receptor A2b and AdenosineSignalingSMP00321
Intracellular Signalling Through FSH Receptor and Follicle Stimulating HormoneSignalingSMP00333
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis Reference

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

USRE0288861
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot 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 inhibitorNon-inhibitor0.8759
CYP450 2D6 inhibitorNon-inhibitor0.9335
CYP450 2C19 inhibitorNon-inhibitor0.8574
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
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
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (4 TMS)splash10-0udi-0320900000-0abbcb28a43d7e24fe81View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-004j-5900000000-6633d5123eb37c266247View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0002-9000000000-1274b83242b279e9dac7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-001i-9000000000-69bc4c795fec87fef4b8View in MoNA
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

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
unknown
General Function:
Nad+ synthase activity
Specific Function:
Catalyzes a key step in NAD biosynthesis, transforming deamido-NAD into NAD by a two-step reaction.
Gene Name:
nadE
Uniprot ID:
P18843
Molecular Weight:
30636.56 Da
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:17139284 ]
  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:17016423 ]
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
unknown
General Function:
Nucleotide transport and metabolism
Specific Function:
Catalyzes the reversible phosphorylation of deoxythymidine monophosphate (dTMP) to deoxythymidine diphosphate (dTDP), using ATP as its preferred phosphoryl donor. Situated at the junction of both de novo and salvage pathways of deoxythymidine triphosphate (dTTP) synthesis, is essential for DNA synthesis and cellular growth. Has a broad specificity for nucleoside triphosphates, being highly acti...
Gene Name:
tmk
Uniprot ID:
O05891
Molecular Weight:
22635.0 Da
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:17139284 ]
  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:17016423 ]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
unknown
General Function:
Virion binding
Specific Function:
This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor for bacteriophage T5 as well as T1, phi80 and colicin M. Binding of T5 triggers the opening of a high conductance ion channel. Can also transport the antibiotic albomycin.
Gene Name:
fhuA
Uniprot ID:
P06971
Molecular Weight:
82181.75 Da
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:17139284 ]
  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:17016423 ]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
unknown
General Function:
Metal ion binding
Specific Function:
Not Available
Gene Name:
ispA
Uniprot ID:
P22939
Molecular Weight:
32159.22 Da
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:17139284 ]
  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:17016423 ]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
unknown
General Function:
Metal ion binding
Specific Function:
Catalyzes the 1,3-allylic rearrangement of the homoallylic substrate isopentenyl (IPP) to its highly electrophilic allylic isomer, dimethylallyl diphosphate (DMAPP).
Gene Name:
idi
Uniprot ID:
Q46822
Molecular Weight:
20508.085 Da
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:17139284 ]
  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:17016423 ]
Kind
Protein
Organism
Shigella flexneri
Pharmacological action
unknown
General Function:
Magnesium ion binding
Specific Function:
Plays an important role in the de novo pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
Gene Name:
purA
Uniprot ID:
Q83P33
Molecular Weight:
47314.555 Da
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:17139284 ]
  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:17016423 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:24