(2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,9-dihydro-1H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 2722
• 分子式: C10H14N4O5
• 平均质量: 270.24196
• 单一同位素质量: 270.09641957
• SMILES: OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1N=CN[C@@H]2O
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1N=CN[C@@H]2O
• InChI: InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/t4-,6-,7+,9+,10+/m0/s1
• InChIKey: WGRXVKRHIMUTPD-DGCCPWOOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,9-dihydro-1H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-1,6-dihydropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• 别名: 6-Hydroxy-1,6-Dihydro Purine Nucleoside

登记号

• PubChem SID: 46508394; 160966171
• PubChem CID: 46936556; 70789226

理论计算性质

JChem

• Acid pKa: 11.924812
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -3.6190774
• LogD (pH = 7.4): -2.7675817
• Log P: -2.727623
• 摩尔折射率: 61.6529 cm^3
• 极化性: 23.866674 Å^3
• 极化表面积: 132.36 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: -2.44
• LOG S: -1.56
• 溶解度: 8.40e+00 g/l

详细说明

DrugBank - DB03015

Drug information: experimental