1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 221309
• 分子式: C8H9N5O2
• 平均质量: 207.18936
• 单一同位素质量: 207.07562455
• SMILES: c12nc3n(c1c(=O)[nH]c(=O)n2C)CCN3
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1n1CCNc1n2)C
• InChI: InChI=1S/C8H9N5O2/c1-12-5-4(6(14)11-8(12)15)13-3-2-9-7(13)10-5/h2-3H2,1H3,(H,9,10)(H,11,14,15)
• InChIKey: DBETYLFAIMEXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 1-methyl-3H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164277219
• PubChem CID: 42109050

理论计算性质

• Acid pKa: 9.491783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7838639
• LogD (pH = 7.4): -0.78727984
• Log P: -0.7838185
• 摩尔折射率: 52.6326 cm^3
• 极化性: 18.340626 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 0
• 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