5-methoxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 173188
• 分子式: C5H6N2O3
• 平均质量: 142.11274
• 单一同位素质量: 142.03784206
• SMILES: c1(=O)c(c[nH]c(=O)[nH]1)OC
• Canonical SMILES: COc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H6N2O3/c1-10-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
• InChIKey: KELXHQACBIUYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methoxy-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-Methoxy-2,4(1H,3H)pyrimidinedione; 5-Methoxypyrimidine-2,4-diol; 2,4-Dihydroxy-5-methoxypyrimidine; 5-Methoxy Uracil; NSC 55452; 5-Methoxyuracil; 2,4-Dihydroxy-5-methoxypyrimidine

登记号

• CAS号: 6623-81-0
• MDL号: MFCD00187903
• PubChem SID: 164229098
• PubChem CID: 81100

理论计算性质

• Acid pKa: 9.282661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9893588
• LogD (pH = 7.4): -0.99487627
• Log P: -0.989288
• 摩尔折射率: 32.6879 cm^3
• 极化性: 12.246633 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - M271750

5-Methoxyuracil is methoxylated uracil, a component of nucleid acid. 5-Methoxyuracil is used in the preparation of nucleosides.

参考文献

• Vorbrueggen, H. et al.: Chem. Ber., 114, 1279 (1981)
• Novacek, A. et al.: Coll. Czech. Chem. Comm., 32, 1045 (1981)