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

• ChemBase编号: 208627
• 分子式: C10H11N5O2
• 平均质量: 233.22664
• 单一同位素质量: 233.09127462
• SMILES: c12c(n3c(n1)[nH]c(c3C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: Cc1[nH]c2n(c1C)c1c(n2)n(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H11N5O2/c1-4-5(2)15-6-7(12-9(15)11-4)14(3)10(17)13-8(6)16/h1-3H3,(H,11,12)(H,13,16,17)
• InChIKey: YTHLKOGZLKLYCL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264537
• PubChem CID: 905628

理论计算性质

• Acid pKa: 10.110634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.802418
• LogD (pH = 7.4): -0.80323875
• Log P: -0.8024
• 摩尔折射率: 72.5832 cm^3
• 极化性: 21.645842 Å^3
• 极化表面积: 82.5 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: Rare Derivatives of Natural Compounds