2 `-Deoxy-5-propynylcytidine: a nucleoside forming two solid-state conformations

Autor(en): Seela, Frank
Budow, Simeone
Eickmeier, Henning
Reuter, Hans 
Stichwörter: Chemistry; Chemistry, Multidisciplinary; CRYSTAL; Crystallography; DNA; NUCLEIC-ACIDS; RNA; STABILITY
Erscheinungsdatum: 2007
Herausgeber: BLACKWELL PUBLISHING
Journal: ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS
Volumen: 63
Ausgabe: 1
Startseite: O54-O57
Zusammenfassung: 
The title compound, 4-amino-1-(2-deoxy-beta-D-erythropentofuranosyl)-5-(prop-1-ynyl)pyrimidi n-2(1H)-one, C12H15N3O4, shows two conformations in the crystalline state which differ mainly in the glycosylic bond torsion angle and the sugar pucker. Both molecules exhibit an anti glycosylic bond conformation, with torsion angles x = -135.0 (2) and -156.4 (2)degrees for molecules 1 and 2, respectively. The sugar moieties show a twisted C2'-endo sugar pucker (S-type), with P = 173.3 and 192.5 degrees for molecules 1 and 2, respectively. The crystal structure is characterized by a three-dimensional network that is stabilized by several intermolecular hydrogen bonds between the two conformers.
ISSN: 01082701
DOI: 10.1107/S0108270106050736

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