Favipiravir Tautomerism: A Short Theoretical Report

2020-04-14T14:54:44Z (GMT) by Liudmil Antonov
There is no experimental data about the tautomerism of Favipiravir (T-705). Therefore its tautomeric state was predicted by using density functional theory in gas phase and in solution (toluene, acetonitrile and water). The solvent effect was described by means of the Polarizable Continuum Model. The results have shown that the enol form is strongly dominating in both gas phase and solution. In order to validate the theoretical predictions, 2-hydroxy pyridine and 2-hydroxy pyrazine were also included in the set of studied compounds. The available experimental data for their tautomerism are in very good agreement with the theoretical predictions, which validate the conclusions made for T-705.