title: Water molecules in the crystal structure of tricyclic acyclovir.
abstract: The biologically important molecule tricyclic acyclovir, presented here as 3-[(2-hydroxyethoxy)methyl]-6-methyl-3H-imidazolo[1,2-a]purin-9(5H)-one dihydrate, C11H13N5O3*2H2O, shows conformational flexibility, which is observed in the solid state as two symmetrically independent molecules with different side-chain conformations. Additionally, one of these molecules exhibits side-chain disorder, such that there are three different conformations in the crystal. Water molecules found in the crystal form (H2O)8 clusters which are located between molecules of tricyclic acyclovir. The complex hydrogen-bond network formed between water and tricyclic acyclovir in the solid state may be related to the solvation of the molecules in solution.
authors.affiliation: Institute of Physical Chemistry, Polish Academy of Sciences, Warszawa, Poland. kinga@ichf.edu.pl
authors.forename: K
authors.initials: K
authors.lastname: Suwińska
authors.forename: B
authors.initials: B
authors.lastname: Golankiewicz
authors.forename: W
authors.initials: W
authors.lastname: Zielenkiewicz
mesh_terms: D000212:Acyclovir / Q000031:analogs & derivatives* / Q000737:chemistry; D000998:Antiviral Agents / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D007093:Imidazoles / Q000737:chemistry*; D008968:Molecular Conformation; D015394:Molecular Structure; D011687:Purines / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: C434352:3-((2-hydroxyethoxy)methyl)-6-methyl-3H-imidazolo(1,2-a)purin-9(5H)-one dihydrate; D000998:Antiviral Agents; D007093:Imidazoles; D011687:Purines; D014867:Water; D000212:Acyclovir