(2S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-one

• ChemBase编号: 2967
• 分子式: C10H11N5O4
• 平均质量: 265.22544
• 单一同位素质量: 265.08110386
• SMILES: Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C(=O)[C@@H]1O
• Canonical SMILES: OC[C@@H]1O[C@@H]([C@H](C1=O)O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,7,10,16,18H,1H2,(H2,11,12,13)/t4-,7-,10-/m0/s1
• InChIKey: MIAZJCOESMXYNJ-AYPRXHQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-one
• IUPAC传统名: @3'-oxo-adenosine
• 别名: 3'-Oxo-Adenosine

登记号

• PubChem SID: 160966414; 46506986
• PubChem CID: 46936625

理论计算性质

JChem

• Acid pKa: 11.713761
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.6209811
• LogD (pH = 7.4): -1.4780037
• Log P: -1.4757876
• 摩尔折射率: 62.4289 cm^3
• 极化性: 24.012447 Å^3
• 极化表面积: 136.38 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: -1.82
• LOG S: -1.29
• 溶解度: 1.36e+01 g/l

详细说明

DrugBank - DB03273

Drug information: experimental