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

• ChemBase编号: 189415
• 分子式: C17H19N7O4
• 平均质量: 385.37726
• 单一同位素质量: 385.14985212
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1ccccc1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccccc2)nc2c1ncnc2N
• InChI: InChI=1S/C17H19N7O4/c18-14-11-15(20-8-19-14)24(16-13(27)12(26)10(7-25)28-16)17(22-11)23-21-6-9-4-2-1-3-5-9/h1-6,8,10,12-13,16,25-27H,7H2,(H,22,23)(H2,18,19,20)/b21-6+
• InChIKey: BYHXYKVPYGWHQF-AERZKKPOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245325
• PubChem CID: 9637549

理论计算性质

• Acid pKa: 12.449664
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 0.14248611
• LogD (pH = 7.4): 0.38234338
• Log P: 0.42065307
• 摩尔折射率: 100.9906 cm^3
• 极化性: 37.74901 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

• 分类: Derivatives & analogs of Natural Compounds