(2R,3R,4S,5R)-2-[6-amino-8-(4-methylpiperidin-1-yl)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 182956
• 分子式: C16H24N6O4
• 平均质量: 364.39956
• 单一同位素质量: 364.18590328
• SMILES: n1(c(nc2c1ncnc2N)N1CCC(CC1)C)[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(nc2c1ncnc2N)N1CCC(CC1)C
• InChI: InChI=1S/C16H24N6O4/c1-8-2-4-21(5-3-8)16-20-10-13(17)18-7-19-14(10)22(16)15-12(25)11(24)9(6-23)26-15/h7-9,11-12,15,23-25H,2-6H2,1H3,(H2,17,18,19)/t9-,11-,12-,15-/m1/s1
• InChIKey: VBWQDDRNZWKFLM-SDBHATRESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-2-[6-amino-8-(4-methylpiperidin-1-yl)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3R,4S,5R)-2-[6-amino-8-(4-methylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

登记号

• PubChem SID: 164238866
• PubChem CID: 7069137

理论计算性质

• Acid pKa: 12.452188
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -0.22332996
• LogD (pH = 7.4): -0.1621288
• Log P: -0.16128477
• 摩尔折射率: 93.7881 cm^3
• 极化性: 35.932228 Å^3
• 极化表面积: 142.78 Å^2
• 可自由旋转的化学键: 3
• 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