Crystal and Molecular Structure of a Cytosine Analog; 5-Bromo-6-Benzylamino Isocytosine |
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| Authors: | Biswas Goutam I Iitaka D Shugar Banerjee Asok |
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| Institution: | 1. Department of Biophysics , Bose Institute , Calcutta, India;2. Faculty of Pharmaceutical Sciences, University of Tokyo , Japan;3. Department of Biophysics , Bose Institute , Calcutta, India;4. University of Warsaw, Department of Biophysics , Warszawa, Poland |
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| Abstract: | Abstract Isocytosines are formal analogue of isoguanines for pairing with hydrogen bonds and are substrates for target enzymes for chemotherapy of infections diseases. The compound 5-bromo-6-benzylamino isocytosine crysta-Nized in space group P21/c with a =11.393(1)Å. b = 7.341(2)Å, c = 14.425(1) Å, β = 92.06(2)°. The structure was determined by heavy atom methods and refined by full matrix least squares to R = 6.8% based on 1935 X-ray structure amplitudes. The isocytosine ring in the molecule is protonated at N(3) with internal bond angle of 122° compared to 117° at N(1). The structure is stabilized by intermolecular hydrogen bonding pattern based on N-H.N and N-H…O hydrogen bonds. |
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