N-[4-[[3-Butyl-1-[(2-Fluorophenyl)Methyl]-2,6-Dioxo-7H-Purin-9-Ium-5-Id-8-Yl]Methyl]Phenyl]-3-Methyl-4H-Imidazol-1-Ium-4-Ide-5-Sulfonamide

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Properties Simple | Detailed

Formula C27H30FN7O4S
IUPAC Name n-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7h-purin-9-ium-5-id-8-yl]methyl]phenyl]-3-methyl-4h-imidazol-1-ium-4-ide-5-sulfonamide
Molecular Mass 567.635 g·mol−1
Heat of Formation -494.1 ± 16.7 kJ·mol−1
Dipole Moment 5.30 ± 1.08 D
Volume 637.58 Å 3
Surface Area 504.65 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy 2.52 ± eV
Point Group Symmetry C1
InChIKey KKZMVLZEWTYLHL-UHFFFAOYSA-P
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