9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one

• ChemBase ID: 110077
• Molecular Formular: C10H12N4O5
• Molecular Mass: 268.22608
• Monoisotopic Mass: 268.0807695
• SMILES: c1[nH]c2c(c(=O)n1)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]cnc2=O
• InChI: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
• InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one
• IUPAC Traditional name: inosine
• Synonyms: HYPOXANTHINE-9-D-RIBOFURANOSIDE; Inosine

Database IDs

• CAS Number: 58-63-9
• PubChem SID: 162096388
• PubChem CID: 6021
• CHEBI ID: 17596
• ATC CODE: D06BB05; G01AX02
• CHEMBL: 1556
• Chemspider ID: 5799
• DrugBank ID: DB04566
• KEGG ID: C00294
• Unique Ingredient Identifier: 5A614L51CT
• Wikipedia Title: Inosine

CALCULATED PROPERTIES

• Acid pKa: 6.941792
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.9775968
• LogD (pH = 7.4): -2.4919991
• Log P: -1.9609272
• Molar Refractivity: 60.8984 cm^3
• Polarizability: 23.34161 Å^3
• Polar Surface Area: 129.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Metabolism: Hepatic
• Legal Status: OTC

DETAILS

MP Biomedicals - 05213661

MP Biomedicals Rare Chemical collection