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

• ChemBase编号: 192893
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: c12c(nc3n1cc(n3CCO)C)n(c(=O)n(c2=O)C)C
• Canonical SMILES: OCCn1c(C)cn2c1nc1c2c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C12H15N5O3/c1-7-6-17-8-9(13-11(17)16(7)4-5-18)14(2)12(20)15(3)10(8)19/h6,18H,4-5H2,1-3H3
• InChIKey: BBRIHPVBNPFNCG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248803
• PubChem CID: 709796

理论计算性质

• Acid pKa: 15.449388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0670027
• LogD (pH = 7.4): -1.067
• Log P: -1.067
• 摩尔折射率: 83.5192 cm^3
• 极化性: 25.968885 Å^3
• 极化表面积: 83.08 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