8-{4-[(4-Benzyl-1-Piperazinyl)Sulfonyl]Phenyl}-1-Propyl-3,7-Dihydro-1H-Purine-2,6-Dione

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Properties Simple | Detailed

Formula C23H15N6O4S
IUPAC Name [2-[4-[ethyl-[2-(hepta-1,3,5-triynylamino)ethynyl]sulfamoyl]phenyl]-5-isocyanato-imidazole-1,3-diium-4-carbonyl]-methylidyne-ammonium
Molecular Mass 471.468 g·mol−1
Heat of Formation 2779.3 ± 16.7 kJ·mol−1
Dipole Moment 16.76 ± 1.08 D
Volume 453.96 Å 3
Surface Area 413.32 Å 2
HOMO Energy -8.32 ± 0.55 eV
LUMO Energy -3.65 ± eV
Point Group Symmetry C1
Synonyms
  • 8-[4-[4-(benzyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-7h-xanthine
  • 8-[4-[4-(phenylmethyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
  • 8-[4-[[4-(phenylmethyl)-1-piperazinyl]sulfonyl]phenyl]-1-propyl-3,7-dihydropurine-2,6-dione
InChIKey HHNGYTVWOXXKET-UHFFFAOYSA-N
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