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

• ChemBase编号: 177198
• 分子式: C16H17N5O4S
• 平均质量: 375.40228
• 单一同位素质量: 375.10012505
• SMILES: [C@@H]1(C([C@H](O[C@H]1n1c2c(nc1)c(ncn2)SCc1ncccc1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H](C1O)O)n1cnc2c1ncnc2SCc1ccccn1
• InChI: InChI=1S/C16H17N5O4S/c22-5-10-12(23)13(24)16(25-10)21-8-20-11-14(21)18-7-19-15(11)26-6-9-3-1-2-4-17-9/h1-4,7-8,10,12-13,16,22-24H,5-6H2/t10-,12?,13+,16-/m1/s1
• InChIKey: MYLPTWRLZBDWTN-ZIWBQIBKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S,5R)-2-(hydroxymethyl)-5-{6-[(pyridin-2-ylmethyl)sulfanyl]-9H-purin-9-yl}oxolane-3,4-diol
• IUPAC传统名: (2R,4S,5R)-2-(hydroxymethyl)-5-{6-[(pyridin-2-ylmethyl)sulfanyl]purin-9-yl}oxolane-3,4-diol
• 别名: 6-(2-Pyridylmethylthio)-9-β-D-ribofuranosyl-9H-purine

登记号

• PubChem SID: 164233108
• PubChem CID: 71751895

理论计算性质

• Acid pKa: 12.454004
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.41557127
• LogD (pH = 7.4): -0.35765365
• Log P: -0.3568821
• 摩尔折射率: 93.3352 cm^3
• 极化性: 36.92059 Å^3
• 极化表面积: 126.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol; Water
• 外观: Crystalline Solid
• 熔点: 212-214°C