Oxythiamine hexafluorophosphate monohydrate, a thiamine antagonist with the same conformation as thiamine.

ABSTRACT

In the title compound, 3-[(3,4-dihydro-2-methyl-4-oxopyrimidin-5-yl) methyl]-5-(2-hydroxyethyl)-4-methylthiazolium hexafluorophosphate monohydrate,C(12)H(16)N(3)O(2)S(+).PF(6)(-).H(2)O, oxythiamine is a monovalent cation with a neutral oxopyrimidine ring. The molecule assumes the F conformation, which is a common form for thiamine but which is substantially different from the unusual V conformation found in the chloride and hydrochloride salts of oxythiamine. The anion-bridging interaction, C-H...anion...pyrimidine, is emphasized as being important for stabilization of the F conformation.