Oxythiamine hexafluorophosphate monohydrate,a thiamine antagonist with the same conformation as thiamine |
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Authors: | Ning‐Hai Hu Yasuhiro Kiyota Katsuyuki Aoki |
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Abstract: | In the title compound, 3‐(3,4‐dihydro‐2‐methyl‐4‐oxopyrimidin‐5‐yl)methyl]‐5‐(2‐hydroxyethyl)‐4‐methylthiazolium hexafluorophosphate monohydrate, C12H16N3O2S+·PF6?·H2O, 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. |
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