Identification
NamePyrophosphoric acid
Accession NumberDB04160  (EXPT01258, DB11055)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
Synonyms
acide diphosphorique
Diphosphoric acid
Diphosphorsäure
Pyrophosphorsäure
External IDs Not Available
Product Ingredients
IngredientUNIICASInChI KeyDetails
Sodium pyrophosphateO352864B8Z 7722-88-5FQENQNTWSFEDLI-UHFFFAOYSA-JDetails
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products
NameDosageStrengthRouteLabellerMarketing StartMarketing End
PyrophosphateInjection, powder, lyophilized, for solution27.6 mg/1IntravenousAnazao Health Corporation2012-05-23Not applicableUs
International BrandsNot Available
Brand mixturesNot Available
Categories
UNII4E862E7GRQ
CAS number2466-09-3
WeightAverage: 177.9751
Monoisotopic: 177.943225506
Chemical FormulaH4O7P2
InChI KeyXPPKVPWEQAFLFU-UHFFFAOYSA-N
InChI
InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
IUPAC Name
(phosphonooxy)phosphonic acid
SMILES
OP(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 tuberculosisP9WKE1 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
Argininosuccinic AciduriaDiseaseSMP00003
Inositol MetabolismMetabolicSMP00011
Propanoate MetabolismMetabolicSMP00016
Histidine MetabolismMetabolicSMP00044
Nicotinate and Nicotinamide MetabolismMetabolicSMP00048
Pravastatin Action PathwayDrug actionSMP00089
Risedronate Action PathwayDrug actionSMP00112
2-Hydroxyglutric Aciduria (D And L Form)DiseaseSMP00136
AICA-RibosiduriaDiseaseSMP00168
Glutaric Aciduria Type IDiseaseSMP00185
Leigh SyndromeDiseaseSMP00196
Malonic AciduriaDiseaseSMP00198
MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy)DiseaseSMP00202
Prolidase Deficiency (PD)DiseaseSMP00207
HypercholesterolemiaDiseaseSMP00209
Sialuria or French Type SialuriaDiseaseSMP00216
4-Hydroxybutyric Aciduria/Succinic Semialdehyde Dehydrogenase DeficiencyDiseaseSMP00243
Amikacin Action PathwayDrug actionSMP00253
Spectinomycin Action PathwayDrug actionSMP00258
Congenital Bile Acid Synthesis Defect Type IIDiseaseSMP00314
Zellweger SyndromeDiseaseSMP00316
Congenital Bile Acid Synthesis Defect Type IIIDiseaseSMP00318
Intracellular Signalling Through LHCGR Receptor and Luteinizing Hormone/ChoriogonadotropinSignalingSMP00338
Hyperinsulinism-Hyperammonemia SyndromeDiseaseSMP00339
Mercaptopurine Action PathwayDrug actionSMP00428
Thioguanine Action PathwayDrug actionSMP00430
Refsum DiseaseDiseaseSMP00451
Mitochondrial Beta-Oxidation of Short Chain Saturated Fatty AcidsMetabolicSMP00480
Hyperglycinemia, non-ketoticDiseaseSMP00485
Xanthinuria type IDiseaseSMP00512
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not 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
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage forms
FormRouteStrength
Injection, powder, lyophilized, for solutionIntravenous27.6 mg/1
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point (°C)61 °CPhysProp
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Acidic)1.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.52 m3·mol-1ChemAxon
Polarizability10.28 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0002-0972000000-a80f120dd426991d6effView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0udi-0741900000-9c5b3c334561dd282116View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-03di-0920000000-a5ad76aa129d898d71f8View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-03di-0910000000-531d3e19493dc29d6e5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-4900000000-fab623ebd43ab1452b9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9400000000-b2565f0d436385569cffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9300000000-ac978f84efc222da7b43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-21c64963e1ff18b360e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9700000000-54e41043f009fe6db86cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-2a5f69c16aa671275a62View 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 ParentsInorganic oxides
SubstituentsNon-metal pyrophosphate / Inorganic oxide / Acyclic compound
Molecular FrameworkAcyclic compounds
External Descriptorsphosphorus oxoacid, acyclic phosphorus acid anhydride (CHEBI:29888 )

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
Uniprot Name:
NH(3)-dependent NAD(+) synthetase
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:
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 active with ATP or dATP as phosphate donors, and less active with ITP, GTP, CTP and UTP.
Specific Function:
Atp binding
Gene Name:
tmk
Uniprot ID:
P9WKE1
Uniprot Name:
Thymidylate kinase
Molecular Weight:
22634.285 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
Uniprot Name:
Ferrichrome-iron receptor
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
Uniprot Name:
Farnesyl diphosphate synthase
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
Uniprot Name:
Isopentenyl-diphosphate Delta-isomerase
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
Uniprot Name:
Adenylosuccinate synthetase
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 ]
Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 11:14