8-(2-hydroxyethyl)-1,6,7-trimethyl-3-(2-methylprop-2-en-1-yl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 218899
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c12c(nc3n1c(c(n3CCO)C)C)n(c(=O)n(c2=O)CC(=C)C)C
• Canonical SMILES: OCCn1c2nc3c(n2c(c1C)C)c(=O)n(c(=O)n3C)CC(=C)C
• InChI: InChI=1S/C16H21N5O3/c1-9(2)8-20-14(23)12-13(18(5)16(20)24)17-15-19(6-7-22)10(3)11(4)21(12)15/h22H,1,6-8H2,2-5H3
• InChIKey: YMIZGVUQWMLRCD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274809
• PubChem CID: 16408839

理论计算性质

• Acid pKa: 15.449466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15850526
• LogD (pH = 7.4): -0.15850008
• Log P: -0.1585
• 摩尔折射率: 102.1136 cm^3
• 极化性: 32.942226 Å^3
• 极化表面积: 83.08 Å^2
• 可自由旋转的化学键: 4
• 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