In the crystal state the molecule has the high anti conformation about the glycosidic bond with the torsion angle of -79°. The sugar ring is puckered with C(1 ‘)-exo, G(2')-endo, and the conformation about the C(4?)—C(5’) bond is gauche—trans. The quantum chemical calculations show that the lowest energy conformation about the glycosidic bond of 3—methyl-3—deazainosine is anti shifted to high anti, whereas in inosine the syn conformation is stable as well as the anti conformation. The molecular conformation of 3—methyl-3—deazainosine has been investigated by X-ray crystallographic and theoretical studies.
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