4-hydroxy-2-sulfanylpyrimidine-5-carboxylic acid

• ChemBase编号: 155142
• 分子式: C5H4N2O3S
• 平均质量: 172.16186
• 单一同位素质量: 171.994263
• SMILES: c1c(c(nc(n1)S)O)C(=O)O
• Canonical SMILES: Sc1ncc(c(n1)O)C(=O)O
• InChI: InChI=1S/C5H4N2O3S/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
• InChIKey: XKHWTDCFQVKNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-sulfanylpyrimidine-5-carboxylic acid
• IUPAC传统名: 4-hydroxy-2-sulfanylpyrimidine-5-carboxylic acid
• 别名: 2-Thiouracil-5-carboxylic acid; 5-Carboxy-4-hydroxy-2-thiopyrimidine; 5-Carboxy-2-thiouracil

登记号

• CAS号: 23945-50-8
• EC号: 245-948-8
• MDL号: MFCD00038020
• PubChem SID: 162249280; 24893151
• PubChem CID: 3002041

理论计算性质

• Acid pKa: 3.5735986
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5008759
• LogD (pH = 7.4): -1.949578
• Log P: 1.4202038
• 摩尔折射率: 40.2287 cm^3
• 极化性: 14.730824 Å^3
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• Empirical Formula (Hill Notation): C5H4N2O3S

详细说明

Sigma Aldrich - C9375

Application
5-Carboxy-2-thiouracil in metal complexes with Mn(ll), Co(ll), Ni(ll), Cu(ll), Zn(ll) and Cd(ll) ions may be useful in some anti-tumor applications. 5-Carboxy-2-thiouracil may be used to produce potential anti-bacterial and anti-tumor methylhydrazonium salts.