(2R,3S,5R)-2-(hydroxymethyl)-5-(6-sulfanyl-9H-purin-9-yl)oxolan-3-ol

• ChemBase ID: 102252
• Molecular Formular: C10H12N4O3S
• Molecular Mass: 268.29228
• Monoisotopic Mass: 268.06301126
• SMILES: Sc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H](O)C1)CO
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2S
• InChI: InChI=1S/C10H12N4O3S/c15-2-6-5(16)1-7(17-6)14-4-13-8-9(14)11-3-12-10(8)18/h3-7,15-16H,1-2H2,(H,11,12,18)/t5-,6+,7+/m0/s1
• InChIKey: WACLJMMBCDNRJE-RRKCRQDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,5R)-2-(hydroxymethyl)-5-(6-sulfanyl-9H-purin-9-yl)oxolan-3-ol
• IUPAC Traditional name: (2R,3S,5R)-2-(hydroxymethyl)-5-(6-sulfanylpurin-9-yl)oxolan-3-ol
• Synonyms: Deoxythioinosine; 6-MERCAPTOPURINE-2'-DEOXYRIBONUCLEOSIDE

Database IDs

• CAS Number: 2239-64-7
• PubChem SID: 162088133
• PubChem CID: 3037127

CALCULATED PROPERTIES

• Acid pKa: 7.4960904
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.27759314
• LogD (pH = 7.4): -0.5110426
• Log P: -0.26819268
• Molar Refractivity: 64.9943 cm^3
• Polarizability: 25.768879 Å^3
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: UP0762000