title: Crystal structure of ammonium 3'-azido-3'-de-oxy-thymidine-5'-amino-carbonyl-phospho-nate hemi-hydrate: an anti-HIV agent.
abstract: The asymmetric unit of the title compound, NH4 (+)·C11H14N6O7P(-)·0.5H2O, contains one 3'-azido-3'-de-oxy-thymidine-5'amino-carbonyl-phospho-nate (ACP-AZT) anion, half of an NH4 (+) cation lying on a twofold rotation axis and in another position, occupied with equal probabilities of 0.5, an NH4 (+) cation and a water mol-ecule. The amide group of the ACP-AZT anion is disordered (occupancy ratio 0.5:0.5), with one part forming an N-H⋯O (involving C=O⋯H4N(+)) hydrogen bond and the other an O-H⋯N (involving C-NH2⋯OH2) hydrogen bond with the components of the split NH4 (+)/H2O position. The pseudorotation parameters of ACP-AZT set it apart from previously studied AZT and thymidine. In the crystal, the various components are linked by N-H⋯O, O-H⋯O, N-H⋯N, C-H⋯O and C-H⋯N hydrogen bonds, forming a three-dimensional framework.
authors.affiliation: Engelhardt Institute of Molecular Biology, Russian Academy of Sciences, 119991, Vavilov St 32, Moscow, Russian Federation.
authors.forename: Maxim V
authors.initials: MV
authors.lastname: Jasko
authors.affiliation: Engelhardt Institute of Molecular Biology, Russian Academy of Sciences, 119991, Vavilov St 32, Moscow, Russian Federation.
authors.forename: Galina V
authors.initials: GV
authors.lastname: Gurskaya
authors.affiliation: Engelhardt Institute of Molecular Biology, Russian Academy of Sciences, 119991, Vavilov St 32, Moscow, Russian Federation.
authors.forename: Marina K
authors.initials: MK
authors.lastname: Kukhanova
authors.affiliation: A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991, Vavilov St 28, Moscow, Russian Federation.
authors.forename: Ivan S
authors.initials: IS
authors.lastname: Bushmarinov
keywords: amino­carbonyl­phospho­nate; ammonium salt; anti-HIV agent; crystal structure; de­oxy­thymidine