1,3-Dimethyl-7-[4-(2-Nitro-1H-Imidazol-1-Yl)Butyl]-3,7-Dihydro-1H-Purine-2,6-Dione

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Properties Simple | Detailed

Formula C14H17N7O4
IUPAC Name 1,3-dimethyl-7-[4-(2-nitroimidazol-1-ium-2-ylium-1-yl)butyl]-8h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 347.329 g·mol−1
Heat of Formation -57.9 ± 16.7 kJ·mol−1
Dipole Moment 7.54 ± 1.08 D
Volume 392.23 Å 3
Surface Area 349.05 Å 2
HOMO Energy -9.07 ± 0.55 eV
LUMO Energy -1.16 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3-dimethyl-7-[4-(2-nitro-1-imidazolyl)butyl]purine-2,6-dione
  • 1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]purine-2,6-dione
  • 1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]xanthine
  • 1-[4-(1,3-dimethyl-2,6-dioxo-7-purinyl)butyl]-n-hydroxy-2-imidazolamine oxide
  • 1-[4-(1,3-dimethyl-2,6-dioxo-purin-7-yl)butyl]-n-hydroxy-imidazol-2-amine oxide
  • 1-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-n-hydroxyimidazol-2-amine oxide
  • 1-[4-(2,6-diketo-1,3-dimethyl-purin-7-yl)butyl]-n-hydroxy-imidazol-2-amine oxide
  • 1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(4-(2-nitro-1h-imidazol-1-yl)butyl)-
  • 7-(4'-(2-nitroimidazole-1-yl)butyl)theophylline
  • 7-(4-(2-(hydroxy(oxido)amino)-1h-imidazol-1-yl)butyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
  • 7-[4-[2-(hydroxy-oxido-amino)imidazol-1-yl]butyl]-1,3-dimethyl-purine-2,6-dione
  • 7-[4-[2-(hydroxy-oxido-amino)imidazol-1-yl]butyl]-1,3-dimethyl-xanthine
  • 7-[4-[2-(hydroxy-oxidoamino)-1-imidazolyl]butyl]-1,3-dimethylpurine-2,6-dione
  • 7-[4-[2-(hydroxy-oxidoamino)imidazol-1-yl]butyl]-1,3-dimethylpurine-2,6-dione
  • nitp
CAS Number(s)
  • 137046-51-6
InChIKey WMZHJZFCFREAFU-UHFFFAOYSA-N
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