(2R,3R,4S,5R)-2-{4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-methyloxolane-3,4-diol

• ChemBase编号: 4825
• 分子式: C11H13IN4O3
• 平均质量: 376.15039
• 单一同位素质量: 376.0032383
• SMILES: n1c(c2c(nc1)n(cc2I)[C@H]1[C@@H]([C@@H]([C@H](O1)C)O)O)N
• Canonical SMILES: C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I
• InChI: InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1
• InChIKey: NTXUAWGNGBSCRS-TZQXKBMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-2-{4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-methyloxolane-3,4-diol
• IUPAC传统名: (2R,3R,4S,5R)-2-{4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl}-5-methyloxolane-3,4-diol
• 别名: 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE

登记号

• PubChem SID: 99443644; 160968257
• PubChem CID: 9842606

理论计算性质

JChem

• Acid pKa: 12.484234
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.34860316
• LogD (pH = 7.4): 0.639599
• Log P: 0.6973944
• 摩尔折射率: 77.1904 cm^3
• 极化性: 30.004757 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.42
• LOG S: -2.17
• 溶解度: 2.55e+00 g/l

详细说明

DrugBank - DB07173

Drug information: experimental