Pyrophosphoric acid

Identification

Name
Pyrophosphoric acid
Accession Number
DB04160  (EXPT01258, DB11055)
Type
Small Molecule
Groups
Approved, Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • acide diphosphorique
  • Diphosphoric acid
  • Diphosphorsäure
  • Pyrophosphorsäure
Product Ingredients
IngredientUNIICASInChI Key
Sodium pyrophosphateO352864B8Z7722-88-5FQENQNTWSFEDLI-UHFFFAOYSA-J
Unapproved/Other Products
NameDosageStrengthRouteLabellerMarketing StartMarketing End
PyrophosphateInjection, powder, lyophilized, for solution27.6 mg/1IntravenousAnazao Health Corporation2012-05-23Not applicableUs
Categories
UNII
4E862E7GRQ
CAS number
2466-09-3
Weight
Average: 177.9751
Monoisotopic: 177.943225506
Chemical Formula
H4O7P2
InChI Key
XPPKVPWEQAFLFU-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNH(3)-dependent NAD(+) synthetaseNot AvailableEscherichia coli (strain K12)
UThymidylate kinaseNot AvailableMycobacterium tuberculosis
UFerrichrome-iron receptorNot AvailableEscherichia coli (strain K12)
UFarnesyl diphosphate synthaseNot AvailableEscherichia coli (strain K12)
UIsopentenyl-diphosphate Delta-isomeraseNot AvailableEscherichia coli (strain K12)
UAdenylosuccinate synthetaseNot AvailableShigella flexneri
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/a-21:0/i-22:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/a-25:0/i-19:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/a-25:0/i-22:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-12:0/18:2(9Z,11Z))Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-12:0/i-13:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-12:0/i-16:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-12:0/i-17:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-13:0/i-14:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-14:0/a-21:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-14:0/i-14:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-14:0/i-16:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-14:0/i-24:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-15:0/a-21:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-15:0/i-19:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-16:0/i-18:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-16:0/i-20:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-16:0/i-21:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-16:0/i-24:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-17:0/a-15:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-17:0/i-13:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-17:0/i-19:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-17:0/i-20:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-17:0/i-21:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-17:0/i-22:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-18:0/18:2(9Z,11Z))Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-18:0/i-17:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-19:0/a-13:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-19:0/a-17:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-19:0/a-25:0)Disease
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-19:0/i-14:0)Disease
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

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

USRE0288861
General References
Not Available
External Links
Human Metabolome Database
HMDB00250
KEGG Compound
C00013
PubChem Compound
1023
PubChem Substance
46507760
ChemSpider
996
BindingDB
50278316
ChEBI
29888
ChEMBL
CHEMBL1160571
HET
PPV
PDB Entries
1xsp / 2bcq / 2bcr / 2bcs / 2bcu / 2e90 / 2e9t / 2e9z / 2ec0 / 2o1c
show 83 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
FormRouteStrength
Injection, powder, lyophilized, for solutionIntravenous27.6 mg/1
Prices
Not Available
Patents
Not Available

Properties

State
Solid
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
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0002-0972000000-a80f120dd426991d6eff
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0udi-0741900000-9c5b3c334561dd282116
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-03di-0920000000-a5ad76aa129d898d71f8
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-03di-0910000000-531d3e19493dc29d6e5c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-4900000000-fab623ebd43ab1452b9f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9400000000-b2565f0d436385569cff
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-9300000000-ac978f84efc222da7b43
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-21c64963e1ff18b360e1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9700000000-54e41043f009fe6db86c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-2a5f69c16aa671275a62

Taxonomy

Description
This compound belongs to the class of inorganic compounds known as non-metal pyrophosphates. These are inorganic non-metallic compounds containing a pyrophosphate as its largest oxoanion.
Kingdom
Inorganic compounds
Super Class
Homogeneous non-metal compounds
Class
Non-metal oxoanionic compounds
Sub Class
Non-metal pyrophosphates
Direct Parent
Non-metal pyrophosphates
Alternative Parents
Inorganic oxides
Substituents
Non-metal pyrophosphate / Inorganic oxide
Molecular Framework
Not Available
External Descriptors
phosphorus 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 f...
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 November 09, 2017 03:38