pyrimidine-4,5,6-triamine sulfuric acid hydrate

• ChemBase编号: 111397
• 分子式: C4H11N5O5S
• 平均质量: 241.22564
• 单一同位素质量: 241.04808948
• SMILES: O.OS(=O)(=O)O.Nc1ncnc(N)c1N
• Canonical SMILES: OS(=O)(=O)O.Nc1c(N)ncnc1N.O
• InChI: InChI=1S/C4H7N5.H2O4S.H2O/c5-2-3(6)8-1-9-4(2)7;1-5(2,3)4;/h1H,5H2,(H4,6,7,8,9);(H2,1,2,3,4);1H2
• InChIKey: WRXLIMZODSSQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyrimidine-4,5,6-triamine sulfuric acid hydrate
• IUPAC传统名: pyrimidine-4,5,6-triamine sulfuric acid hydrate
• 别名: 4,5,6-TRIAMINOPYRIMIDINE SULFATE; 4,5,6-Pyrimidinetriamine Sulfate Monohydrate; NSC 49184; 4,5,6-Triaminopyrimidine Sulfate Hydrate

登记号

• CAS号: 6640-23-9
• PubChem SID: 162097086
• PubChem CID: 201714

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.053987
• LogD (pH = 7.4): -1.7646672
• Log P: -1.2481273
• 摩尔折射率: 37.4505 cm^3
• 极化性: 12.001822 Å^3
• 极化表面积: 103.84 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: DMSO
• 外观: Off-White Solid
• 熔点: >350°C dec.

安全信息

• RTECS编号: UW5825000

详细说明

MP Biomedicals - 05219011

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - T767225

4,5,6-Triaminopyrimidine is used in Adenine (A280480) synthesis.

参考文献

• Young, R.C., et al.: J. Med. Chem., 33, 2073 (1990)