Tautomerism in 4-hydroxypyrimidine, S-methyl-2-thiouracil, and 2-thiouracil

J Phys Chem A. 2010 Dec 9;114(48):12725-30. doi: 10.1021/jp106883s. Epub 2010 Nov 8.

Abstract

The keto-enol tautomerism of 4-hydroxypyrimidine and of the related molecules S-methyl-2-thiouracil and 2-thiouracil has been investigated using synchrotron-based techniques. The populations of the constituent tautomers and thermodynamic parameters have been obtained by analysis of core-level photoemission spectra. The effect of substituents on the stability of tautomers has been revealed. Attaching additional OH (or SH) groups to the aromatic ring stabilizes the dioxo (or oxo-thione) forms. However, substitution of hydrogen in position 2 by an S-CH(3) group (that is, in going from 4-hydroxypyrimidine to S-methyl-2-thiouracil) does not significantly affect the tautomeric equilibrium.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Molecular Structure
  • Pyrimidinones / chemistry*
  • Stereoisomerism
  • Thermodynamics
  • Thiouracil / analogs & derivatives*
  • Thiouracil / chemistry*

Substances

  • Pyrimidinones
  • 4-hydroxypyrimidine
  • Thiouracil