9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol

• ChemBase ID: 294267
• Molecular Formular: C10H12N4O4
• Molecular Mass: 252.22668
• Monoisotopic Mass: 252.08585488
• SMILES: Oc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3)c2ncn1
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2O
• InChI: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
• InChIKey: VGONTNSXDCQUGY-RRKCRQDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol
• IUPAC Traditional name: 2'-deoxy-inosine
• Synonyms: 9-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-ol

Database IDs

• CAS Number: 890-38-0
• MDL Number: MFCD00005762
• PubChem SID: 180679798
• PubChem CID: 65058

CALCULATED PROPERTIES

• Acid pKa: 11.675326
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.66496646
• LogD (pH = 7.4): -0.6649879
• Log P: -0.66496515
• Molar Refractivity: 58.9654 cm^3
• Polarizability: 23.374523 Å^3
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%