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

• ChemBase编号: 181256
• 分子式: C15H23N7O4
• 平均质量: 365.38762
• 单一同位素质量: 365.18115225
• SMILES: n1(c(nc2c1ncnc2N)N1CCN(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)N1CCN(CC1)C
• InChI: InChI=1S/C15H23N7O4/c1-20-2-4-21(5-3-20)15-19-9-12(16)17-7-18-13(9)22(15)14-11(25)10(24)8(6-23)26-14/h7-8,10-11,14,23-25H,2-6H2,1H3,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1
• InChIKey: AEGXQXAAFKOKMX-IDTAVKCVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237166
• PubChem CID: 16395162

理论计算性质

• Acid pKa: 12.452194
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -3.6439114
• LogD (pH = 7.4): -1.894717
• Log P: -1.4515505
• 摩尔折射率: 93.1476 cm^3
• 极化性: 35.635017 Å^3
• 极化表面积: 146.02 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: Rare Derivatives of Natural Compounds