9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanyl-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 184576
• 分子式: C10H12N4O5S
• 平均质量: 300.29108
• 单一同位素质量: 300.0528405
• SMILES: n1(c2c(nc1S)c(=O)[nH]cn2)C1[C@H]([C@H]([C@@H](O1)CO)O)O
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1c(S)nc2c1nc[nH]c2=O
• InChI: InChI=1S/C10H12N4O5S/c15-1-3-5(16)6(17)9(19-3)14-7-4(13-10(14)20)8(18)12-2-11-7/h2-3,5-6,9,15-17H,1H2,(H,13,20)(H,11,12,18)/t3-,5-,6-,9?/m0/s1
• InChIKey: NSOSGFJJXFKRDG-DSKATIKOSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanyl-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanyl-1H-purin-6-one

登记号

• PubChem SID: 164240486
• PubChem CID: 16396017

理论计算性质

• Acid pKa: 7.3889465
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -1.7064322
• LogD (pH = 7.4): -1.9952866
• Log P: -1.7010808
• 摩尔折射率: 68.8149 cm^3
• 极化性: 26.211353 Å^3
• 极化表面积: 129.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds