Current location: JICS Archive > Vol. 5 > No. 3 > Articles : 19

Theoretical Studies of 1-(4-Substituted-5-hydroxymethyl-tetrahydro-furan-2- ylmethyl)-5-methyl-1H-pyrimidine-2,4-dione Molecule

A.H. Essa^a,* and A.F. Jalbout^b

^aDepartment of Chemistry, College of Science, University of Basrah, Basrah, IRAQ
^bInstituto de Química, Universidad Nacional Autónoma de Mexico, México D.F.

The structural and electronic properties of 1-(4-substituted-5-hydroxymethyl-tetrahydro-furan-2-ylmethyl)-5-methyl-1Hpyrimidine- 2,4-dione molecules have been investigated theoretically by performing theoretical calculations. The electronic properties and relative energies of the molecules are obtained. It was found that the 1-(5-hydroxymethyl-4-nitro-tetrahydro-furan- 2-ylmethyl)-5-methyl-1H-pyrimidine-2,4-dione molecule have approximately the same structural and electronic properties when compared with the AZT molecules.

Keywords: 3'-Azido-3'-deoxythymidine (AZT), Azidothymidine, AM1, DFT, MP2