3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium chloride

• ChemBase编号: 102784
• 分子式: C12H19ClN4O7P2S
• 平均质量: 460.767382
• 单一同位素质量: 460.01382091
• SMILES: [Cl-].Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
• Canonical SMILES: Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(O)O)O.[Cl-]
• InChI: InChI=1S/C12H18N4O7P2S.ClH/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H
• InChIKey: YXVCLPJQTZXJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium chloride
• IUPAC传统名: thiamin pyrophosphate chloride
• 别名: Cocarboxylase; Aneurinepyrophosphoric acid; THIAMINE PYROPHOSPHATE CHLORIDE; Thiamine pyrophosphate chloride; Thiamine pyrophosphate

登记号

• CAS号: 154-87-0
• EC号: 205-836-1
• MDL号: MFCD00038740
• Beilstein号: 3875902
• PubChem SID: 162090076; 24893100
• PubChem CID: 9068

理论计算性质

• Acid pKa: 1.7783059
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -6.8818817
• LogD (pH = 7.4): -7.1881843
• Log P: -5.799554
• 摩尔折射率: 95.1455 cm^3
• 极化性: 36.066635 Å^3
• 极化表面积: 168.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C; 0°C, Protect from light
• RTECS编号: XI7552000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥95%; ≥95.0% (HPLC); 93%
• Empirical Formula (Hill Notation): C12H19ClN4O7P2S

详细说明

MP Biomedicals - 02103030

Purity: 93%
NOT FOR EXPORT

MP Biomedicals - 02194643

Cell Culture Reagent
Purity: 93%

Sigma Aldrich - C8754

Application
Thiamine pyrophosphate has been used in a study to assess decarboxylation mechanisms in biological systems. Thiamine pyrophosphate has also been used in a study to investigate radical reactions of thiamin pyrophosphate in 2-oxoacid oxidoreductases.