2,5,6-triamino-1,4-dihydropyrimidin-4-one; sulfuric acid

• ChemBase编号: 178878
• 分子式: C4H9N5O5S
• 平均质量: 239.20976
• 单一同位素质量: 239.03243941
• SMILES: c1([nH]c(c(c(=O)n1)N)N)N.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1[nH]c(N)c(c(=O)n1)N
• InChI: InChI=1S/C4H7N5O.H2O4S/c5-1-2(6)8-4(7)9-3(1)10;1-5(2,3)4/h5H2,(H5,6,7,8,9,10);(H2,1,2,3,4)
• InChIKey: RSKNEEODWFLVFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-triamino-1,4-dihydropyrimidin-4-one; sulfuric acid
• IUPAC传统名: 2,5,6-triamino-1H-pyrimidin-4-one; sulfuric acid
• 别名: NSC 167378; 2,5,6-Triamino-4(3H)-pyrimidinone Sulfate

登记号

• CAS号: 35011-47-3
• PubChem SID: 164234788
• PubChem CID: 296856

理论计算性质

• Acid pKa: 10.199103
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.5119276
• LogD (pH = 7.4): -2.512422
• Log P: -2.5116708
• 摩尔折射率: 44.5094 cm^3
• 极化性: 12.600639 Å^3
• 极化表面积: 119.52 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: Hot DMSO; Hot Water
• 外观: Yellow Solid
• 熔点: >250°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T767240

2,5,6-Triamino-4(3H)-pyrimidinone Sulfate is used in the preparation of guanines and other purine derivatives with antiviral activities.

参考文献

• Hemmati, S. et al.: Int. J. Chem. Sci., 2, 9 (2004)
• Chetsanga, C.J. et al.: Chem.-Biol. inter., 58, 117 (2004)