ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetate

• ChemBase编号: 80176
• 分子式: C11H13BrN4O4
• 平均质量: 345.14932
• 单一同位素质量: 344.01201692
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C11H13BrN4O4/c1-4-20-6(17)5-16-7-8(13-10(16)12)14(2)11(19)15(3)9(7)18/h4-5H2,1-3H3
• InChIKey: KOUDKMQKKXZWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetate
• IUPAC传统名: ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
• 别名: ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetate

登记号

• MDL号: MFCD00829242
• PubChem SID: 162067296
• PubChem CID: 736432

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49910685
• LogD (pH = 7.4): 0.49910685
• Log P: 0.49910685
• 摩尔折射率: 73.0583 cm^3
• 极化性: 27.435171 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true