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Issue 2, 2011
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3-Substituted xanthines as promising candidates for quadruplex formation: computational, synthetic and analytical studies

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Abstract

Our computational studies suggest that 3-substituted xanthines are good candidates for tetrad and quadruplex structures. 3-Methylxanthine (3MX) has been synthesized from 7-benzylxanthine, and the existence of tetrameric and octameric aggregates of 3MX with NH4+, Na+ and K+ ions in the gas phase (MS) and in DMSO-d6 solution (NMR) has been observed. The “internal” H-bonds (N1H⋯O6) are stronger than the “external” ones (N7H⋯O2) in these clusters (NMR).

Graphical abstract: 3-Substituted xanthines as promising candidates for quadruplex formation: computational, synthetic and analytical studies

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Supplementary files

Article information


Submitted
06 Aug 2010
Accepted
18 Nov 2010
First published
10 Dec 2010

New J. Chem., 2011,35, 476-482
Article type
Paper

3-Substituted xanthines as promising candidates for quadruplex formation: computational, synthetic and analytical studies

J. Szolomájer, G. Paragi, G. Batta, C. F. Guerra, F. M. Bickelhaupt, Z. Kele, P. Pádár, Z. Kupihár and L. Kovács, New J. Chem., 2011, 35, 476
DOI: 10.1039/C0NJ00612B

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