2-{6-amino-8-[(E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 193595
• 分子式: C20H25N7O6
• 平均质量: 459.4558
• 单一同位素质量: 459.18663156
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1cc(c(cc1)OCC)OC)C1C(C(C(O1)CO)O)O
• Canonical SMILES: CCOc1ccc(cc1OC)/C=N/Nc1nc2c(n1C1OC(C(C1O)O)CO)ncnc2N
• InChI: InChI=1S/C20H25N7O6/c1-3-32-11-5-4-10(6-12(11)31-2)7-24-26-20-25-14-17(21)22-9-23-18(14)27(20)19-16(30)15(29)13(8-28)33-19/h4-7,9,13,15-16,19,28-30H,3,8H2,1-2H3,(H,25,26)(H2,21,22,23)/b24-7+
• InChIKey: GKDZVBPYQKEXCY-HCBMXOAHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-amino-8-[(E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: 2-{6-amino-8-[(E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazin-1-yl]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

登记号

• PubChem SID: 164249505
• PubChem CID: 9622264

理论计算性质

• Acid pKa: 12.449612
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): 0.22583172
• LogD (pH = 7.4): 0.43247736
• Log P: 0.4621185
• 摩尔折射率: 118.6656 cm^3
• 极化性: 44.67667 Å^3
• 极化表面积: 182.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Isomers & Rotamers
• 分类: Derivatives & analogs of Natural Compounds