3'-Oxo-Adenosine
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Identification
- Generic Name
- 3'-Oxo-Adenosine
- DrugBank Accession Number
- DB03273
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 265.2254
Monoisotopic: 265.081103865 - Chemical Formula
- C10H11N5O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenosylhomocysteinase 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 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrimidines
- Sub Class
- Purines and purine derivatives
- Direct Parent
- 6-aminopurines
- Alternative Parents
- Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Furanones / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Cyclic ketones / Oxacyclic compounds / Azacyclic compounds show 5 more
- Substituents
- 3-furanone / 6-aminopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Cyclic ketone show 18 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
- MIAZJCOESMXYNJ-XMRAEQSQSA-N
- InChI
- InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,7,10,16,18H,1H2,(H2,11,12,13)/t4-,7-,10-/m1/s1
- IUPAC Name
- (2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-one
- SMILES
- [H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)C1=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1ky5
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 13.6 mg/mL ALOGPS logP -1.8 ALOGPS logP -1.5 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 11.8 Chemaxon pKa (Strongest Basic) 3.94 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 136.38 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 62.43 m3·mol-1 Chemaxon Polarizability 24.64 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9843 Blood Brain Barrier + 0.9573 Caco-2 permeable - 0.8684 P-glycoprotein substrate Non-substrate 0.7365 P-glycoprotein inhibitor I Non-inhibitor 0.9511 P-glycoprotein inhibitor II Non-inhibitor 0.6648 Renal organic cation transporter Non-inhibitor 0.9246 CYP450 2C9 substrate Non-substrate 0.8504 CYP450 2D6 substrate Non-substrate 0.8516 CYP450 3A4 substrate Non-substrate 0.5859 CYP450 1A2 substrate Non-inhibitor 0.9473 CYP450 2C9 inhibitor Non-inhibitor 0.9502 CYP450 2D6 inhibitor Non-inhibitor 0.9688 CYP450 2C19 inhibitor Non-inhibitor 0.9576 CYP450 3A4 inhibitor Non-inhibitor 0.9705 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9663 Ames test Non AMES toxic 0.6404 Carcinogenicity Non-carcinogens 0.8824 Biodegradation Not ready biodegradable 0.9736 Rat acute toxicity 1.9865 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.993 hERG inhibition (predictor II) Non-inhibitor 0.9485
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002f-9730000000-1696b584003ed6b88d5d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0390000000-f6b7efb38520065d9a95 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-94108971dfe1920aada4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2900000000-f004ec072708afa4a264 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-9393173a392a47d1dc4d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0api-0900000000-0c287b04bd1e278369ea Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1900000000-584e6b673a9949a675e2 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]- 164.96619 predictedDeepCCS 1.0 (2019) [M+H]+ 167.32419 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.12383 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAdenosylhomocysteinase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nad binding
- Specific Function
- Adenosylhomocysteine is a competitive inhibitor of S-adenosyl-L-methionine-dependent methyl transferase reactions; therefore adenosylhomocysteinase may play a key role in the control of methylation...
- Gene Name
- AHCY
- Uniprot ID
- P23526
- Uniprot Name
- Adenosylhomocysteinase
- Molecular Weight
- 47715.715 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 June 12, 2020 16:52