17O NMR Spectral Properties of Simple Phosphate Esters and Adenine Nucleotides

John A. Gerlt, Peter C. Demou, Shujaath Mehdi

Research output: Contribution to journalArticlepeer-review


The 17O NMR chemical shifts and one-bond 31P—17O coupling constants of the phosphoryl oxygens in inorganic phosphate, methyl phosphate, dimethyl phosphate, trimethyl phosphate, inorganic thiophosphate, AMP, ADP, and ATP have been measured at 95 °C in 20% D2O as solvent. The chemical shifts of the resonances of the weakly acidic phosphoryl oxygens of these compounds are dependent on pH at 30 °C, with protonation of the oxygen anions leading to upfield shifts; the magnitude of the charge on the phosphoryl oxygen appears to be an important factor in determining the chemical shift of the associated resonance. An evaluation of the temperature dependence of the line widths of several of the labeled compounds suggests that 17O NMR spectroscopy may be able to provide useful information about the electronic structure and molecular motion of phosphate esters.

Original languageEnglish (US)
Pages (from-to)2848-2856
Number of pages9
JournalJournal of the American Chemical Society
Issue number10
StatePublished - 1982
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry


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