6-O-Phosphoryl Inosine Monophosphate
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Identification
- Generic Name
- 6-O-Phosphoryl Inosine Monophosphate
- DrugBank Accession Number
- DB03510
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 428.1859
Monoisotopic: 428.013430334 - Chemical Formula
- C10H14N4O11P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenylosuccinate synthetase isozyme 1 Not Available Humans UAdenylosuccinate synthetase Not Available Plasmodium 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 show 8 more
- 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
- External Links
- 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
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
Property Value Source Water Solubility 3.37 mg/mL ALOGPS logP -1.6 ALOGPS logP -2.5 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.03 Chemaxon pKa (Strongest Basic) -0.43 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 226.81 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 82.22 m3·mol-1 Chemaxon Polarizability 33.76 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7929 Blood Brain Barrier + 0.8723 Caco-2 permeable - 0.7511 P-glycoprotein substrate Non-substrate 0.6922 P-glycoprotein inhibitor I Non-inhibitor 0.8976 P-glycoprotein inhibitor II Non-inhibitor 0.9739 Renal organic cation transporter Non-inhibitor 0.9426 CYP450 2C9 substrate Non-substrate 0.7899 CYP450 2D6 substrate Non-substrate 0.8304 CYP450 3A4 substrate Non-substrate 0.5209 CYP450 1A2 substrate Non-inhibitor 0.8403 CYP450 2C9 inhibitor Non-inhibitor 0.9211 CYP450 2D6 inhibitor Non-inhibitor 0.8665 CYP450 2C19 inhibitor Non-inhibitor 0.9152 CYP450 3A4 inhibitor Non-inhibitor 0.9574 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9672 Ames test Non AMES toxic 0.9133 Carcinogenicity Non-carcinogens 0.911 Biodegradation Not ready biodegradable 0.7149 Rat acute toxicity 1.6911 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9451 hERG inhibition (predictor II) Non-inhibitor 0.8371
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0059-0026900000-673dd3ea9f38103acabc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-7000900000-ba824ee3ed727e14df0e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1093100000-3a4fa3578e77b41ce211 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ea07a0e285fd945e21bb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-0a7e3467cbe506982754 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056s-1592000000-aab00d64e24bccfb2d95 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.83752 predictedDeepCCS 1.0 (2019) [M+H]+ 168.21619 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.1287 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAdenylosuccinate 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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]
2. DetailsAdenylosuccinate 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