Abstract:
:Two uridine 2',3'-cyclic monophosphate (cUMP) derivatives, 5'-deoxy (DcUMP) and 5'-O-methyl (McUMP), were studied by means of quantum chemical methods. Aqueous solvent effects were estimated based on the isodensity-surface polarized-continuum model (IPCM). Gas phase calculations revealed only slight energy differences between the syn- and anti-conformers of both compounds: the relative energies of the syn-structure are -0.9 and 0.2 kcal mol(-1) for DcUMP and McUMP, respectively. According to the results from the IPCM calculations, however, both syn-conformers become about 14 kcal mol(-1) more stable in aqueous solution than their corresponding anti-structures. Additionally, the effects of a countercation and protonation on DcUMP were studied, revealing that the syn-structure is also favored over the anti-one for these systems.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Grabarkiewicz T,Hoffmann Mdoi
10.1007/s00894-005-0019-5subject
Has Abstractpub_date
2006-01-01 00:00:00pages
205-12issue
2eissn
1610-2940issn
0948-5023journal_volume
12pub_type
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