8-(2-hydroxyethyl)-1,3-dimethyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 192303
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: c12c(n3c(n1)N(CC3)CCO)c(=O)n(c(=O)n2C)C
• Canonical SMILES: OCCN1CCn2c1nc1c2c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C11H15N5O3/c1-13-8-7(9(18)14(2)11(13)19)16-4-3-15(5-6-17)10(16)12-8/h17H,3-6H2,1-2H3
• InChIKey: SQIYIDQXNLBVHX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248213
• PubChem CID: 206724

理论计算性质

• Acid pKa: 15.574181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6149789
• LogD (pH = 7.4): -0.6149787
• Log P: -0.6149787
• 摩尔折射率: 68.0564 cm^3
• 极化性: 24.475866 Å^3
• 极化表面积: 81.91 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