Journal of the Iranian Chemical Society

, Volume 5, Issue 3, pp 498–505 | Cite as

Theoretical studies of 1-(4-substituted-5-hydroxymethyl-tetrahydro-furan-2-ylmethyl)-5-methyl-1H-pyrimidine-2,4-dione molecule

  • A. H. Essa
  • A. F. Jalbout


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.


3′-Azido-3′-deoxythymidine (AZT) Azidothymidine AM1 DFT MP2 


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Copyright information

© Iranian Chemical Society 2008

Authors and Affiliations

  1. 1.Department of Chemistry, College of ScienceUniversity of BasrahBasrahIraq
  2. 2.Instituto de QuímicaUniversidad Nacional Autónoma de MexicoMéxico D.F.

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