3-(5-Amino-7-Oxo-3,7-Dihydro-2H-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(2-{[2-(Hydroxymethyl)Phenyl]Sulfanyl}Benzyl)Benzamide

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Properties Simple | Detailed

Formula C25H21N7O3S
IUPAC Name 3-(4-amino-2-hydroxy-3,5,7-triaza-8-azonia-9-azanidabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl)-n-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]benzamide
Molecular Mass 499.544 g·mol−1
Heat of Formation 211.1 ± 16.7 kJ·mol−1
Dipole Moment 4.98 ± 1.08 D
Volume 551.91 Å 3
Surface Area 455.72 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy 1.56 ± eV
Point Group Symmetry C1
Synonyms
  • 3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-n-[2-(2-(hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide
  • 3-(5-amino-7-keto-3h-triazolo[5,4-d]pyrimidin-2-yl)-n-[2-[(2-methylolphenyl)thio]benzyl]benzamide
  • 3-(5-amino-7-oxo-3h-[1,2,3]triazolo[5,4-d]pyrimidin-2-yl)-n-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]benzamide
  • 3-(5-amino-7-oxo-3h-triazolo[5,4-d]pyrimidin-2-yl)-n-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]benzamide
  • 3-(5-amino-7-oxo-3h-triazolo[5,4-d]pyrimidin-2-yl)-n-[[2-[[2-(hydroxymethyl)phenyl]thio]phenyl]methyl]benzamide
  • psb
InChIKey IXDQOBDHBWEZOH-UHFFFAOYSA-N
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