Crystal structure of 6-[(1-methyl-4-nitroimidazol-5-yl)thio] purine

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6-[(l-methyl-4-nitroimidazol-5-yl)thio] purine, is an immunosuppressant derivative of the antitumour drug, 6-mercaptopurine. Crystals are monoclinic with a = 4.488(2), b = 31.886(4), c = 8.067(2)A and β= 105.99(2)° in the space group P21/c. The crystal structure was solved by direct methods using diffractometer data and refined by least squares to an R- index of 0.065 for 502 observed reflections. The molecule crystallizes in the N(9)-H tautomer form, in contrast to the N(7)-H tautomer form found in crystals of 6-mercaptopurine and assume a conformation in which the substituents on the sulphur atom are directed away from imidazole moiety of the purine

Original languageEnglish
Pages (from-to)183-187
Number of pages5
JournalProceedings of the Indian Academy of Sciences - Chemical Sciences
Issue number2
Publication statusPublished - 1 Mar 1984


  • crystal structure
  • direct methods
  • immunosuppressor
  • Mercaptopurine

ASJC Scopus subject areas

  • Chemistry(all)


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