methyl 2-{1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-8-yl}acetate

• ChemBase编号: 222897
• 分子式: C12H13N5O4
• 平均质量: 291.26272
• 单一同位素质量: 291.09675392
• SMILES: c12nc3c(n1cc(n2CC(=O)OC)C)c(=O)[nH]c(=O)n3C
• Canonical SMILES: COC(=O)Cn1c(C)cn2c1nc1c2c(=O)[nH]c(=O)n1C
• InChI: InChI=1S/C12H13N5O4/c1-6-4-17-8-9(15(2)12(20)14-10(8)19)13-11(17)16(6)5-7(18)21-3/h4H,5H2,1-3H3,(H,14,19,20)
• InChIKey: CGQFYCSMPYEBKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-8-yl}acetate
• IUPAC传统名: methyl 2-{1,7-dimethyl-2,4-dioxo-3H-imidazo[1,2-g]purin-8-yl}acetate

登记号

• PubChem SID: 164278807
• PubChem CID: 45490553

理论计算性质

• Acid pKa: 9.109434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99700844
• LogD (pH = 7.4): -1.0052363
• Log P: -0.9969
• 摩尔折射率: 83.1839 cm^3
• 极化性: 26.266724 Å^3
• 极化表面积: 97.94 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: Derivatives & analogs of Natural Compounds