6-amino-5-(13C)methyl-1,2-dihydro(1,3-15N2)pyrimidin-2-one hydrochloride

• ChemBase编号: 173498
• 分子式: C5H8ClN3O
• 平均质量: 164.56899263
• 单一同位素质量: 164.0330142
• SMILES: [15n]1c(=O)[15nH]c(c(c1)[13CH3])N.Cl
• Canonical SMILES: [13CH3]c1c[15n]c(=O)[15nH]c1N.Cl
• InChI: InChI=1S/C5H7N3O.ClH/c1-3-2-7-5(9)8-4(3)6;/h2H,1H3,(H3,6,7,8,9);1H/i1+1,7+1,8+1
• InChIKey: ANWMULVRPAUPJT-KLDFHAJVSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-5-(^1^3C)methyl-1,2-dihydro(1,3-^1^5N₂)pyrimidin-2-one hydrochloride
• IUPAC传统名: 4-amino-5-(^1^3C)methyl(1,3-^1^5N₂)-3H-pyrimidin-2-one hydrochloride
• 别名: 4-Amino-2-hydroxy-5-methyl-pyrimidine-13C,15N2 Hydrochloride; 4-Amino-5-methyl-2(1H)-pyrimidinone-13C,15N2 MonoHydrochloride; 5-Methyl Cytosine-13C,15N2 Hydrochloride

登记号

• PubChem SID: 164229408
• PubChem CID: 71750268

理论计算性质

• Acid pKa: 10.078245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7596431
• LogD (pH = 7.4): -0.7529679
• Log P: -0.7520553
• 摩尔折射率: 42.3719 cm^3
• 极化性: 12.08672 Å^3
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M294702

A labelled derivative of Dibarbituric acid.

参考文献

• Hitchings, G.H., et al.: J. Biol. Chem., 177, 357 (1949)