methyl 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanoate

• ChemBase编号: 71688
• 分子式: C11H14N4O4
• 平均质量: 266.25326
• 单一同位素质量: 266.10150495
• SMILES: n1(c(=O)n(C)c2c(c1=O)n(cn2)CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C11H14N4O4/c1-13-9-8(10(17)14(2)11(13)18)15(6-12-9)5-4-7(16)19-3/h6H,4-5H2,1-3H3
• InChIKey: SEVAXQQXPYEWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanoate
• IUPAC传统名: methyl 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanoate; methyl 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
• 别名: Methyl 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanoate; methyl 3-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)propanoate

登记号

• PubChem SID: 162103819
• PubChem CID: 17027053

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6847556
• LogD (pH = 7.4): -0.6847555
• Log P: -0.6847555
• 摩尔折射率: 65.3843 cm^3
• 极化性: 24.307364 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

分子性质

安全信息

• 保存注意事项: IRRITANT