(1S,2S,5R)-5-(6-amino-9H-purin-9-yl)cyclopent-3-ene-1,2-diol

• ChemBase编号: 2913
• 分子式: C10H11N5O2
• 平均质量: 233.22664
• 单一同位素质量: 233.09127462
• SMILES: Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](O)[C@H]1O
• Canonical SMILES: O[C@H]1C=C[C@H]([C@@H]1O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6+,8+/m1/s1
• InChIKey: RQPALADHFYHEHK-CHKWXVPMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5R)-5-(6-amino-9H-purin-9-yl)cyclopent-3-ene-1,2-diol
• IUPAC传统名: (1S,2S,5R)-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol
• 别名: (1'r,2's)-9-(2-Hydroxy-3'-Keto-Cyclopenten-1-Yl)Adenine

登记号

• PubChem SID: 46505345; 160966360
• PubChem CID: 5287610

理论计算性质

JChem

• Acid pKa: 13.188752
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3387986
• LogD (pH = 7.4): -1.1555307
• Log P: -1.1525488
• 摩尔折射率: 61.4408 cm^3
• 极化性: 22.870035 Å^3
• 极化表面积: 110.08 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: -0.63
• LOG S: -1.53
• 溶解度: 6.86e+00 g/l

详细说明

DrugBank - DB03216

Drug information: experimental