6-[(1,2-Dimethyl-4-Nitro-1H-Imidazol-5-Yl)Sulfanyl]-7H-Purine

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Properties Simple | Detailed

Formula C10H9N7O2S
IUPAC Name 6-(2,3-dimethyl-5-nitro-imidazole-4,5-diylium-4-yl)sulfanylpurin-7-ium
Molecular Mass 291.289 g·mol−1
Heat of Formation 438.0 ± 16.7 kJ·mol−1
Dipole Moment 5.58 ± 1.08 D
Volume 309.04 Å 3
Surface Area 277.0 Å 2
HOMO Energy -9.50 ± 0.55 eV
LUMO Energy -1.60 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-purine, 6-((1,2-dimethyl-4-nitro-1h-imidazol-5-yl)thio)-
  • 6-(1,2-dimethyl-4-nitro-5-imidazolyl)thiopurine
  • 6-(2,3-dimethyl-5-nitro-imidazol-4-yl)sulfanyl-7h-purine
  • 6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-7h-purine
  • 6-[(2,3-dimethyl-5-nitro-4-imidazolyl)thio]-7h-purine
  • 6-[(2,3-dimethyl-5-nitro-imidazol-4-yl)thio]-7h-purine
  • methazathioprine
CAS Number(s)
  • 97746-12-8
InChIKey WZWQYDFRODCCDY-UHFFFAOYSA-N
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