(2S,3R,4S)-2-(hydroxymethyl)-5-(6-{[(4-nitrophenyl)methyl]sulfanyl}-9H-purin-9-yl)oxolane-3,4-diol

• ChemBase编号: 182800
• 分子式: C17H17N5O6S
• 平均质量: 419.41178
• 单一同位素质量: 419.08995429
• SMILES: n1(C2[C@H]([C@H]([C@@H](O2)CO)O)O)c2c(nc1)c(ncn2)SCc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1cnc2c1ncnc2SCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17?/m0/s1
• InChIKey: DYCJFJRCWPVDHY-JVCSGSNQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S)-2-(hydroxymethyl)-5-(6-{[(4-nitrophenyl)methyl]sulfanyl}-9H-purin-9-yl)oxolane-3,4-diol
• IUPAC传统名: (2S,3R,4S)-2-(hydroxymethyl)-5-(6-{[(4-nitrophenyl)methyl]sulfanyl}purin-9-yl)oxolane-3,4-diol

登记号

• PubChem SID: 164238710
• PubChem CID: 16395538

理论计算性质

• Acid pKa: 12.454004
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 0.8909769
• LogD (pH = 7.4): 0.9263837
• Log P: 0.92685854
• 摩尔折射率: 103.2406 cm^3
• 极化性: 39.756 Å^3
• 极化表面积: 159.34 Å^2
• 可自由旋转的化学键: 6
• 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