8-[(6-Bromo-1,3-Benzodioxol-5-Yl)Sulfanyl]-9-[3-(Isopropylamino)Propyl]-9H-Purin-6-Amine

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Properties Simple | Detailed

Formula C18H21BrN6O2S
IUPAC Name 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]purin-6-amine
Molecular Mass 465.367 g·mol−1
Heat of Formation 81.4 ± 16.7 kJ·mol−1
Dipole Moment 2.58 ± 1.08 D
Volume 479.53 Å 3
Surface Area 413.03 Å 2
HOMO Energy -8.39 ± 0.55 eV
LUMO Energy 2.12 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]purin-9-yl]propyl-isopropyl-amine
  • 8-(6-bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)-adenine
  • 8-(6-bromobenzo[d][1,3]dioxol-5-ylthio)-9-(3-(isopropylamino)propyl)-9h-purin-6-amine
  • 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]purin-6-amine
  • 8-[(6-bromo-1,3-benzodioxol-5-yl)thio]-9-[3-(isopropylamino)propyl]-6-purinamine
  • h64
InChIKey MWGWLDJLENCVRQ-UHFFFAOYSA-N
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Elements C H O N S Br