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Quantitative structure-activity relationships of purines II: Prediction of activity against adenocarcinoma CA755 and toxicity in mice.

Quantitative structure-activity relationships (QSAR) were derived for a number of 2,6-mono- and disubstituted purines. The derived equations relate the anticancer activity in murine Adenocarcinoma CA755 to the molar refractivity of substituents at position 2 and electron-withdrawing effects of substituents at position 6. A QSAR was also derived for the acute toxicity (LD50) of substituents at position 6. The results suggest that toxicity is relatively independent of the nature of the substituent.