(2R,3R,4S,5R)-2-(6-hydrazinyl-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 181907
• 分子式: C10H14N6O4
• 平均质量: 282.25596
• 单一同位素质量: 282.10765296
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)c2c(nc1)c(ncn2)NN
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NN
• InChI: InChI=1S/C10H14N6O4/c11-15-8-5-9(13-2-12-8)16(3-14-5)10-7(19)6(18)4(1-17)20-10/h2-4,6-7,10,17-19H,1,11H2,(H,12,13,15)/t4-,6-,7-,10-/m1/s1
• InChIKey: DGKZTAGCCXJUAT-KQYNXXCUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-2-(6-hydrazinyl-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3R,4S,5R)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

登记号

• PubChem SID: 164237817
• PubChem CID: 7075199

理论计算性质

• Acid pKa: 12.454003
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -3.1796556
• LogD (pH = 7.4): -1.9873217
• Log P: -1.8703953
• 摩尔折射率: 68.2019 cm^3
• 极化性: 25.979292 Å^3
• 极化表面积: 151.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds