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 AAdenylosuccinate synthetase inhibitorPlasmodium falciparum UAdenylosuccinate synthetase isozyme 1 Not Available Humans - 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
- Clinical Trials
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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
- Kind
- Protein
- Organism
- Plasmodium falciparum
- Pharmacological action
- Yes
- Actions
- Inhibitor
- 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
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsAdenylosuccinate synthetase isozyme 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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. Catalyzes the first committed step in the biosynthesis of AMP from IMP
- Specific Function
- Actin filament binding
- Gene Name
- ADSS1
- 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]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22