(2R,3R,4R,5S)-2-{7-amino-3H-imidazo[4,5-b]pyridin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 3831
• 分子式: C11H14N4O4
• 平均质量: 266.25326
• 单一同位素质量: 266.10150495
• SMILES: Nc1ccnc2c1ncn2[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)n1cnc2c1nccc2N
• InChI: InChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9+,11+/m0/s1
• InChIKey: NVUDDRWKCUAERS-WGNDUZGJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S)-2-{7-amino-3H-imidazo[4,5-b]pyridin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: @1-deaza-adenosine
• 别名: 1-Deaza-Adenosine

登记号

• PubChem SID: 160967268; 46505798
• PubChem CID: 46936923

理论计算性质

JChem

• Acid pKa: 12.454005
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.230793
• LogD (pH = 7.4): -1.9842399
• Log P: -1.9795835
• 摩尔折射率: 64.0609 cm^3
• 极化性: 25.369396 Å^3
• 极化表面积: 126.65 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: -0.86
• LOG S: -1.32
• 溶解度: 1.29e+01 g/l

详细说明

DrugBank - DB04218

Drug information: experimental