2-{1,6,7,8-tetramethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-3-yl}acetic acid

• ChemBase编号: 220638
• 分子式: C13H15N5O4
• 平均质量: 305.2893
• 单一同位素质量: 305.11240399
• SMILES: c12c(nc3n1c(c(n3C)C)C)n(c(=O)n(c2=O)CC(=O)O)C
• Canonical SMILES: OC(=O)Cn1c(=O)n(C)c2c(c1=O)n1c(n2)n(c(c1C)C)C
• InChI: InChI=1S/C13H15N5O4/c1-6-7(2)18-9-10(14-12(18)15(6)3)16(4)13(22)17(11(9)21)5-8(19)20/h5H2,1-4H3,(H,19,20)
• InChIKey: UHCIHHIXQSSIJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,6,7,8-tetramethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-3-yl}acetic acid
• IUPAC传统名: {1,6,7,8-tetramethyl-2,4-dioxoimidazo[1,2-g]purin-3-yl}acetic acid

登记号

• PubChem SID: 164276548
• PubChem CID: 42506647

理论计算性质

• Acid pKa: 3.45525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8072772
• LogD (pH = 7.4): -4.2601156
• Log P: -0.7676
• 摩尔折射率: 88.4612 cm^3
• 极化性: 27.702045 Å^3
• 极化表面积: 100.15 Å^2
• 可自由旋转的化学键: 2
• 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