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

• ChemBase编号: 193734
• 分子式: C13H19N7O4
• 平均质量: 337.33446
• 单一同位素质量: 337.14985212
• SMILES: n1(c(nc2c1ncnc2N)NN=C(C)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(NN=C(C)C)nc2c1ncnc2N
• InChI: InChI=1S/C13H19N7O4/c1-5(2)18-19-13-17-7-10(14)15-4-16-11(7)20(13)12-9(23)8(22)6(3-21)24-12/h4,6,8-9,12,21-23H,3H2,1-2H3,(H,17,19)(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
• InChIKey: OJWWZTVAPDQPMI-WOUKDFQISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249644
• PubChem CID: 16398174

理论计算性质

• Acid pKa: 12.448392
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -1.3890015
• LogD (pH = 7.4): -1.1966542
• Log P: -1.1588153
• 摩尔折射率: 84.5434 cm^3
• 极化性: 31.920355 Å^3
• 极化表面积: 163.93 Å^2
• 可自由旋转的化学键: 4
• 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