Thiamine Monophosphate Chloride
[CAS# 532-40-1]

Identification

• Name: Thiamine Monophosphate Chloride
• Synonyms: 2-[3-[(4-Amino-2-Methyl-Pyrimidin-5-Yl)Methyl]-4-Methyl-Thiazol-3-Ium-5-Yl]Ethyl Dihydrogen Phosphate Chloride; 2-[3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-Thiazol-3-Iumyl]Ethyl Dihydrogen Phosphate Chloride; 2-[3-[(4-Amino-2-Methyl-Pyrimidin-5-Yl)Methyl]-4-Methyl-1,3-Thiazol-3-Ium-5-Yl]Ethyl Dihydrogen Phosphate Chloride
• Molecular Formula: C₁₂H₁₈ClN₄O₄PS
• Molecular Weight: 380.79
• CAS Registry Number: 532-40-1
• EINECS: 208-536-9
• SMILES: C1=NC(=NC(=C1C[N+]2=CSC(=C2C)CCO[P](O)(O)=O)N)C.[Cl-]
• 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

References

• (1): Markovitsi Dimitra. Excited states and energy transfer among DNA bases in double helices, Photochemical & Photobiological Sciences, 2007