(2S,3R,5R)-2-(hydroxymethyl)-5-(6-methyl-9H-purin-9-yl)oxolan-3-ol

• ChemBase编号: 3387
• 分子式: C11H14N4O3
• 平均质量: 250.25386
• 单一同位素质量: 250.10659033
• SMILES: Cc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1
• Canonical SMILES: OC[C@@H]1O[C@H](C[C@H]1O)n1cnc2c1ncnc2C
• InChI: InChI=1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9-/m1/s1
• InChIKey: SJXRKKYXNZWKDB-HRDYMLBCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,5R)-2-(hydroxymethyl)-5-(6-methyl-9H-purin-9-yl)oxolan-3-ol
• IUPAC传统名: (2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol
• 别名: 9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine

登记号

• PubChem SID: 160966828; 46506444
• PubChem CID: 46936775

理论计算性质

JChem

• Acid pKa: 13.886744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8608605
• LogD (pH = 7.4): -0.82496685
• Log P: -0.8244872
• 摩尔折射率: 61.2625 cm^3
• 极化性: 24.451332 Å^3
• 极化表面积: 93.29 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: -0.61
• LOG S: -1.51
• 溶解度: 7.78e+00 g/l

详细说明

DrugBank - DB03735

Drug information: experimental