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

• ChemBase编号: 166832
• 分子式: C4H8N4O5S
• 平均质量: 226.18042968
• 单一同位素质量: 226.02825005
• SMILES: [nH]1c(=O)[nH]c([13c]([13c]1=O)N)N.S(=O)(=O)O
• Canonical SMILES: Nc1[nH]c(=O)[nH][13c](=O)[13c]1N.OS(=O)=O
• InChI: InChI=1S/C4H6N4O2.H2O3S/c5-1-2(6)7-4(10)8-3(1)9;1-4(2)3/h5H2,(H4,6,7,8,9,10);4H,(H,1,2,3)/i1+1,3+1
• InChIKey: XHXJJYFFQGPFGQ-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; sulfonic acid
• IUPAC传统名: 5,6-diamino-1,3-dihydro(4,5-^1^3C₂)pyrimidine-2,4-dione; sulfonic acid
• 别名: 4,5-Diaminouracill-13C2 Bisulfite Salt; 5,6-Diamino-2,4-dihydroxypyrimidine-13C2 Bisulfite Salt

登记号

• PubChem SID: 162260965
• PubChem CID: 71315896

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