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

• ChemBase编号: 188913
• 分子式: C17H18ClN7O4
• 平均质量: 419.82232
• 单一同位素质量: 419.11087977
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1ccc(Cl)cc1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccc(cc2)Cl)nc2c1ncnc2N
• InChI: InChI=1S/C17H18ClN7O4/c18-9-3-1-8(2-4-9)5-22-24-17-23-11-14(19)20-7-21-15(11)25(17)16-13(28)12(27)10(6-26)29-16/h1-5,7,10,12-13,16,26-28H,6H2,(H,23,24)(H2,19,20,21)/b22-5+
• InChIKey: QXZWHITXPDXLPY-RREIPUBJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244823
• PubChem CID: 9641375

理论计算性质

• Acid pKa: 12.44927
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 0.8603381
• LogD (pH = 7.4): 1.0078399
• Log P: 1.0246978
• 摩尔折射率: 105.7954 cm^3
• 极化性: 39.681435 Å^3
• 极化表面积: 163.93 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

• 成盐信息: C2H5OH
• 分类: Derivatives & analogs of Natural Compounds