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

• ChemBase编号: 188898
• 分子式: C17H18BrN7O4
• 平均质量: 464.27332
• 单一同位素质量: 463.06036409
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1ccc(Br)cc1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccc(cc2)Br)nc2c1ncnc2N
• InChI: InChI=1S/C17H18BrN7O4/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: NURMOILNLGAJAV-RREIPUBJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244808
• PubChem CID: 9641167

理论计算性质

• Acid pKa: 12.44921
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 1.0319839
• LogD (pH = 7.4): 1.1736811
• Log P: 1.1894057
• 摩尔折射率: 108.6134 cm^3
• 极化性: 40.662064 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: 1,6 C2H5OH
• 分类: Derivatives & analogs of Natural Compounds