Theoretical study of the deamination of 1-(2-hydroxy-1-phenylethyl)adenine

► The deamination mechanism of 1-(2-hydroxy-1-phenylethyl) adenine (HPA) is different from other simple 1-alkyladenines. ► The preferred pathway of HPA deamination is the one that through an oxazolinium intermediate. ► HPA occur deamination more easily under neutral condition than under acid condition.