N-(4-{[3-Butyl-1-(2-Fluorobenzyl)-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-8-Yl]Methyl}Phenyl)-1-Methyl-1H-Imidazole-4-Sulfonamide

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Properties Simple | Detailed

Formula C27H32FN7O4S
IUPAC Name n-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7h-purine-4,5,8,9-tetraid-8-yl]methyl]phenyl]-3-methyl-4h-imidazol-3-ium-4-ylium-5-sulfonamide
Molecular Mass 569.651 g·mol−1
Heat of Formation -456.0 ± 16.7 kJ·mol−1
Dipole Moment 7.83 ± 1.08 D
Volume 634.73 Å 3
Surface Area 548.65 Å 2
HOMO Energy -8.50 ± 0.55 eV
LUMO Energy -0.32 ± eV
Point Group Symmetry C1
Synonyms
  • n-[4-[[3-butyl-1-(2-fluorobenzyl)-2,6-diketo-7h-purin-8-yl]methyl]phenyl]-1-methyl-imidazole-4-sulfonamide
  • n-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7h-purin-8-yl]methyl]phenyl]-1-methyl-4-imidazolesulfonamide
  • n-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7h-purin-8-yl]methyl]phenyl]-1-methyl-imidazole-4-sulfonamide
InChIKey OWJCXBGUTOMZTE-UHFFFAOYSA-N
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