NAV

6-O-Phosphoryl Inosine Monophosphate

Identification

Generic Name
6-O-Phosphoryl Inosine Monophosphate
DrugBank Accession Number
DB03510
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 428.1859
Monoisotopic: 428.013430334
Chemical Formula
C10H14N4O11P2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAdenylosuccinate synthetase isozyme 1Not AvailableHumans
UAdenylosuccinate synthetaseNot AvailablePlasmodium falciparum
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine ribonucleotides
Direct Parent
Purine ribonucleoside monophosphates
Alternative Parents
Pentose phosphates / Glycosylamines / Aryl phosphomonoesters / Hypoxanthines / Monosaccharide phosphates / Monoalkyl phosphates / Pyrimidines and pyrimidine derivatives / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds
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Substituents
1,2-diol / Alcohol / Alkyl phosphate / Aromatic heteropolycyclic compound / Aryl phosphate / Aryl phosphomonoester / Azacycle / Azole / Glycosyl compound / Heteroaromatic compound
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
RXRZOKQPANIEDW-KQYNXXCUSA-N
InChI
InChI=1S/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
IUPAC Name
({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}oxy)phosphonic acid
SMILES
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2N=CN=C3OP(O)(O)=O)[C@]([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
444818
PubChem Substance
46506764
ChemSpider
392634
PharmGKB
PA130230922
PDBe Ligand
IMO
PDB Entries
1cg0 / 1cg1 / 1cg3 / 1cg4 / 1lny / 1lon / 1p9b / 6zxq

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.37 mg/mLALOGPS
logP-1.6ALOGPS
logP-2.5Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.03Chemaxon
pKa (Strongest Basic)-0.43Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area226.81 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity82.22 m3·mol-1Chemaxon
Polarizability33.76 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7929
Blood Brain Barrier+0.8723
Caco-2 permeable-0.7511
P-glycoprotein substrateNon-substrate0.6922
P-glycoprotein inhibitor INon-inhibitor0.8976
P-glycoprotein inhibitor IINon-inhibitor0.9739
Renal organic cation transporterNon-inhibitor0.9426
CYP450 2C9 substrateNon-substrate0.7899
CYP450 2D6 substrateNon-substrate0.8304
CYP450 3A4 substrateNon-substrate0.5209
CYP450 1A2 substrateNon-inhibitor0.8403
CYP450 2C9 inhibitorNon-inhibitor0.9211
CYP450 2D6 inhibitorNon-inhibitor0.8665
CYP450 2C19 inhibitorNon-inhibitor0.9152
CYP450 3A4 inhibitorNon-inhibitor0.9574
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9672
Ames testNon AMES toxic0.9133
CarcinogenicityNon-carcinogens0.911
BiodegradationNot ready biodegradable0.7149
Rat acute toxicity1.6911 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9451
hERG inhibition (predictor II)Non-inhibitor0.8371
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0059-0026900000-673dd3ea9f38103acabc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-7000900000-ba824ee3ed727e14df0e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1093100000-3a4fa3578e77b41ce211
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-ea07a0e285fd945e21bb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-0a7e3467cbe506982754
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056s-1592000000-aab00d64e24bccfb2d95
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.83752
predicted
DeepCCS 1.0 (2019)
[M+H]+168.21619
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.1287
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Adenylosuccinate synthetase isozyme 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phosphate ion binding
Specific Function
Component of the purine nucleotide cycle (PNC), which interconverts IMP and AMP to regulate the nucleotide levels in various tissues, and which contributes to glycolysis and ammoniagenesis. Catalyz...
Gene Name
ADSSL1
Uniprot ID
Q8N142
Uniprot Name
Adenylosuccinate synthetase isozyme 1
Molecular Weight
50208.16 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. [Article]
  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. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. Adenylosuccinate synthetase
Kind
Protein
Organism
Plasmodium falciparum
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Plays an important role in the salvage pathway for purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP (By similarity).
Gene Name
Adss
Uniprot ID
Q9U8D3
Uniprot Name
Adenylosuccinate synthetase
Molecular Weight
50064.525 Da

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52