(5R)-5-{[(2-aminopurin-6-yl)oxy]methyl}pyrrolidin-2-one

• ChemBase编号: 2609
• 分子式: C10H12N6O2
• 平均质量: 248.24128
• 单一同位素质量: 248.10217365
• SMILES: Nc1nc(OC[C@H]2CCC(=O)N2)c2[nH]cnc2n1
• Canonical SMILES: O=C1CC[C@@H](N1)COc1nc(N)nc2c1[nH]cn2
• InChI: InChI=1S/C10H12N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H3,11,12,13,15,16)/t5-/m1/s1
• InChIKey: UYPMMHCTXQIWDX-RXMQYKEDSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-{[(2-aminopurin-6-yl)oxy]methyl}pyrrolidin-2-one
• IUPAC传统名: (5R)-5-{[(2-aminopurin-6-yl)oxy]methyl}pyrrolidin-2-one
• 别名: 5-{[(2-Amino-9h-Purin-6-Yl)Oxy]Methyl}-2-Pyrrolidinone

登记号

• PubChem SID: 160966058; 46504706
• PubChem CID: 445966

理论计算性质

JChem

• Acid pKa: 13.406351
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5211927
• LogD (pH = 7.4): -0.5211885
• Log P: -0.5211881
• 摩尔折射率: 63.7048 cm^3
• 极化性: 23.500238 Å^3
• 极化表面积: 115.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.29
• LOG S: -2.57
• 溶解度: 6.68e-01 g/l

详细说明

DrugBank - DB02898

Drug information: experimental