5,6-diamino-1,2,3,4-tetrahydro(4,5-13C2)pyrimidine-2,4-dione hydrochloride

• ChemBase编号: 166813
• 分子式: C4H7ClN4O2
• 平均质量: 180.56228968
• 单一同位素质量: 180.03246284
• SMILES: [nH]1c(=O)[nH]c([13c]([13c]1=O)N)N.Cl
• Canonical SMILES: Nc1[nH]c(=O)[nH][13c](=O)[13c]1N.Cl
• InChI: InChI=1S/C4H6N4O2.ClH/c5-1-2(6)7-4(10)8-3(1)9;/h5H2,(H4,6,7,8,9,10);1H/i1+1,3+1
• InChIKey: VHMLWEBEDKTKOQ-CFARNWPNSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-diamino-1,2,3,4-tetrahydro(4,5-^1^3C₂)pyrimidine-2,4-dione hydrochloride
• IUPAC传统名: 5,6-diamino-1,3-dihydro(4,5-^1^3C₂)pyrimidine-2,4-dione hydrochloride
• 别名: 4,5-Diaminouracil13C2, Hydrochloride Salt; 5,6-Diamino-2,4-dihydroxypyrimidine-13C2, Hydrochloride Salt

登记号

• PubChem SID: 162260946
• PubChem CID: 71315891

理论计算性质

• Acid pKa: 9.420796
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.2410038
• LogD (pH = 7.4): -2.2445748
• Log P: -2.2404957
• 摩尔折射率: 42.5302 cm^3
• 极化性: 12.013431 Å^3
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide