Abstract
The hydronium salt (H3O)2[Cu(N7–acv)2(H2O)2(SO4)2]·2H2O (1, acv = acyclovir) has been synthesized and characterized by single-crystal X-ray diffraction and spectral methods. Solvated Cu(OH)2 is a by-product of the synthesis. In the all-trans centrosymmetric complex anion, (a) the Cu(II) atom exhibits an elongated octahedral coordination; (b) the metal-binding pattern of acyclovir (acv) consists of a Cu–N7(acv) bond plus an (aqua)O–H···O6(acv) interligand interaction; and (c) trans-apical/distal sites are occupied by monodentate O-sulfate donor anions. Neutral acyclovir and aqua-proximal ligands occupy the basal positions, stabilizing the metal binding pattern of acv. Each hydronium(1+) ion builds three H-bonds with O–sulfate, O6(acv), and O–alcohol(acv) from three neighboring complex anions. No O atoms of solvent water molecules are involved as acceptors. Theoretical calculations of molecular electrostatic potential surfaces and atomic charges also support that the O-alcohol of the N9(acv) side chain is a better H-acceptor than the N3 or the O-ether atoms of acv.
Highlights
During the past decades, various contributions on metal ion complexes with acyclovir have been reported
Theoretical calculations of molecular electrostatic potential surfaces and atomic charges support that the O-alcohol of the N9(acv) side chain is a better H-acceptor than the N3 or the O-ether atoms of acv
The reported metal binding patterns (MBPs) can be summarized as follows: (a) the formation of the M–N7 bond, with [2,3,4,5,6,7,8,9,12] or without [8,10] the cooperation of an intra-molecular interligand A–H···O6(acv) interaction (A=O or N acceptor); (b) the N7,O6-chelation mode [11]; (c) the μ2 -N7,O(ol) bridging role [3]; and (d) a multi-functional role featured by the μ3 -N7,O6,O(e)+O(ol), which comprises the bridging, chelating, and tetradentate modes of acv [12]
Summary
Various contributions on metal ion complexes with acyclovir This acyclic guanine nucleoside analog has proved to bind nucleoside phosphorylases [1] as well as several metal ions. Structural knowledge on mixed-ligand metal–acv complexes (see selected reference [2,3,4,5,6,7,8,9,10,11,12]) supports a variety of metal binding patterns (MBPs) and interesting molecular recognition features.
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