8-(2-hydroxyethyl)-1,3-dimethyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 187220
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c12c(nc3n1cc(n3CCO)c1ccccc1)n(c(=O)n(c2=O)C)C
• Canonical SMILES: OCCn1c(cn2c1nc1c2c(=O)n(c(=O)n1C)C)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-19-14-13(15(24)20(2)17(19)25)22-10-12(11-6-4-3-5-7-11)21(8-9-23)16(22)18-14/h3-7,10,23H,8-9H2,1-2H3
• InChIKey: BCXCBOAHVKITFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxyethyl)-1,3-dimethyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 8-(2-hydroxyethyl)-1,3-dimethyl-7-phenylimidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164243130
• PubChem CID: 933317

理论计算性质

• Acid pKa: 15.445462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3670987
• LogD (pH = 7.4): 0.36709997
• Log P: 0.3671
• 摩尔折射率: 103.3832 cm^3
• 极化性: 35.0089 Å^3
• 极化表面积: 83.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds