(2R,3R,4R,5S)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 3197
• 分子式: C10H13N5O4
• 平均质量: 267.24132
• 单一同位素质量: 267.09675392
• SMILES: Nc1ncnc2c1ncn2[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)n1cnc2c1ncnc2N
• InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10+/m0/s1
• InChIKey: OIRDTQYFTABQOQ-FCIPNVEPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: @9-β-D-xylofuranosyl-adenine
• 别名: 9-Beta-D-Xylofuranosyl-Adenine

登记号

• PubChem SID: 160966641; 46508697
• PubChem CID: 453548

理论计算性质

JChem

• Acid pKa: 12.454003
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.2367916
• LogD (pH = 7.4): -2.0931742
• Log P: -2.0909638
• 摩尔折射率: 63.1956 cm^3
• 极化性: 24.545797 Å^3
• 极化表面积: 139.54 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: -1.21
• LOG S: -1.28
• 溶解度: 1.40e+01 g/l

详细说明

DrugBank - DB03528

Drug information: experimental