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

• ChemBase编号: 2643
• 分子式: C12H16N4O4
• 平均质量: 280.27984
• 单一同位素质量: 280.11715501
• SMILES: C[C@H](O)[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2C
• Canonical SMILES: C[C@@H]([C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2C)O
• InChI: InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9+,10-,12+/m0/s1
• InChIKey: XJZDIUOABWMPLZ-DLOONRPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R)-2-[(1S)-1-hydroxyethyl]-5-(6-methyl-9H-purin-9-yl)oxolane-3,4-diol
• IUPAC传统名: (2S,3R,4R,5R)-2-[(1S)-1-hydroxyethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
• 别名: 9-(6-Deoxy-Beta-D-Allofuranosyl)-6-Methylpurine; 9-(6-Deoxy-Alpha-L-Talofuranosyl)-6-Methylpurine

登记号

• PubChem SID: 46507335; 160966092; 46506120
• PubChem CID: 46936531

理论计算性质

JChem

• Acid pKa: 12.449652
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3436203
• LogD (pH = 7.4): -1.3090156
• Log P: -1.3085502
• 摩尔折射率: 67.192 cm^3
• 极化性: 26.950249 Å^3
• 极化表面积: 113.52 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: -0.34
• LOG S: -1.51
• 溶解度: 8.73e+00 g/l

详细说明

DrugBank - DB03952

Drug information: experimental

DrugBank - DB02934

Drug information: experimental