(2R,3R,4R,5S)-2-[(3S)-4-amino-3-iodo-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 2155
• 分子式: C10H14IN5O4
• 平均质量: 395.15373
• 单一同位素质量: 395.00905195
• SMILES: Nc1ncnc2c1[C@H](I)NN2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)N1N[C@H](c2c1ncnc2N)I
• InChI: InChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6+,7+,10+/m0/s1
• InChIKey: IPMOTTQXPAXTMS-MOQPINPBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S)-2-[(3S)-4-amino-3-iodo-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3R,4R,5S)-2-[(3S)-4-amino-3-iodo-2H,3H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• 别名: 2-Ribofuranosyl-3-Iodo-2,3-Dihydro-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine

登记号

• PubChem SID: 160965609; 46505819
• PubChem CID: 46936375

理论计算性质

JChem

• Acid pKa: 12.536366
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -2.4628205
• LogD (pH = 7.4): -1.1950339
• Log P: -0.6385605
• 摩尔折射率: 98.6483 cm^3
• 极化性: 29.866507 Å^3
• 极化表面积: 136.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.45
• LOG S: -1.91
• 溶解度: 4.86e+00 g/l

详细说明

DrugBank - DB02416

Drug information: experimental