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

• ChemBase编号: 129845
• 分子式: C12H18ClN4O4PS
• 平均质量: 380.787481
• 单一同位素质量: 380.04749039
• SMILES: Cc1c(sc[n+]1Cc1cnc(nc1N)C)CCOP(=O)(O)O.[Cl-]
• Canonical SMILES: Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(O)O.[Cl-]
• InChI: InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H
• InChIKey: GUGWNSHJDUEHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium chloride
• IUPAC传统名: thiamin monophosphate chloride
• 别名: Thiamine monophosphate; Aneurine monophosphate chloride; Thiamine monophosphate chloride dihydrate

登记号

• CAS号: 532-40-1; 273724-21-3
• EC号: 208-536-9
• MDL号: MFCD00063473
• Beilstein号: 3844977
• PubChem SID: 162224131; 24889085; 24900546
• PubChem CID: 10761
• CHEBI ID: 18338
• Chemspider ID: 10307
• 医学主题词(MeSH): Thiamine+Monophosphate
• 维基百科标题: Thiamine_monophosphate

理论计算性质

• Acid pKa: 1.6589988
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.693358
• LogD (pH = 7.4): -5.1419535
• Log P: -5.6963162
• 摩尔折射率: 84.2726 cm^3
• 极化性: 31.358858 Å^3
• 极化表面积: 122.44 Å^2
• 可自由旋转的化学键: 6
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (HPLC)
• 痕量阳离子: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• 痕量阴离子: sulfate (SO42-): ≤50 mg/kg
• Empirical Formula (Hill Notation): C12H18ClN4O4PS · 2H2O

详细说明

Sigma Aldrich - T8637

Biochem/physiol Actions
Thiamine monophosphate (TMP) is used as a substrate of thiamine-phosphate kinase (EC 2.7.4.16) and a precursor of thiamine pyrophosphate (TPP). TPP is a coenzyme involved in the catabolism of sugars and amino acids.

Sigma Aldrich - 88340

Other Notes
Thiamine: Twenty Years of Progress1