3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-5-[2-[[Hydroxy[[Hydroxy(Phosphonooxy)Phosphinyl]Oxy]Phosphinyl]Oxy]Ethyl]-4-Methyl-Thiazolium Inner Salt
[CAS# 532-44-5]

Identification

• Name: 3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-5-[2-[[Hydroxy[[Hydroxy(Phosphonooxy)Phosphinyl]Oxy]Phosphinyl]Oxy]Ethyl]-4-Methyl-Thiazolium Inner Salt
• Synonyms: 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl trihydrogen triphosphate; Thiamine triphosphate; THIAMINE TRIPHOSPHORIC ACID ESTER
• Molecular Formula: C₁₂H₁₉N₄O₁₀P₃S
• Molecular Weight: 504.29
• CAS Registry Number: 532-44-5
• SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)[O-]
• InChI: 1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)
• InChIKey: IWLROWZYZPNOFC-UHFFFAOYSA-N

References

• (1): Mara Florea and Werner M. Nau. Implementation of anion-receptor macrocycles in supramolecular tandem assays for enzymes involving nucleotides as substrates, products, and cofactors, Org. Biomol. Chem., 2010, 8, 1033.