(2R,3R,4S,5R)-2-[8-(benzylamino)-6-hydroxy-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 182692
• 分子式: C17H19N5O5
• 平均质量: 373.36326
• 单一同位素质量: 373.13861873
• SMILES: n1(c(nc2c1ncnc2O)NCc1ccccc1)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(NCc2ccccc2)nc2c1ncnc2O
• InChI: InChI=1S/C17H19N5O5/c23-7-10-12(24)13(25)16(27-10)22-14-11(15(26)20-8-19-14)21-17(22)18-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,23-25H,6-7H2,(H,18,21)(H,19,20,26)/t10-,12-,13-,16-/m1/s1
• InChIKey: MVFAUQAGTQMVFP-XNIJJKJLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-2-[8-(benzylamino)-6-hydroxy-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3R,4S,5R)-2-[8-(benzylamino)-6-hydroxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

登记号

• PubChem SID: 164238602
• PubChem CID: 7067979

理论计算性质

• Acid pKa: 11.590187
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 0.3158945
• LogD (pH = 7.4): 0.31587029
• Log P: 0.315898
• 摩尔折射率: 94.7558 cm^3
• 极化性: 36.51273 Å^3
• 极化表面积: 145.78 Å^2
• 可自由旋转的化学键: 5
• 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