3-[(3-{[(6-Amino-7H-Purin-8-Yl)Sulfanyl]Methyl}Phenyl)Carbamoyl]Benzenesulfonyl Fluoride

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Properties Simple | Detailed

Formula C19H15FN6O3S2
IUPAC Name 3-[[3-[(6-aminopurin-7-ium-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride
Molecular Mass 458.489 g·mol−1
Heat of Formation -193.4 ± 16.7 kJ·mol−1
Dipole Moment 5.14 ± 1.08 D
Volume 474.54 Å 3
Surface Area 434.92 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy -1.37 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[3-[(6-amino-7h-purin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride
  • 3-[[3-[[(6-amino-7h-purin-8-yl)thio]methyl]phenyl]carbamoyl]benzenesulfonyl fluoride
  • 3-[[[3-[[(6-amino-7h-purin-8-yl)thio]methyl]phenyl]amino]-oxomethyl]benzenesulfonyl fluoride
  • 8-(3-(3-fluorosulfonylbenzamido)benzylthio)adenine
  • 8-(m-(m-fluorosulfonylbenzamido)benzylthio)adenine
  • benzenesulfonyl fluoride, 3-(((3-(((6-amino-1h-purin-8-yl)thio)methyl)phenyl)amino)carbonyl)-
CAS Number(s)
  • 17730-86-8
InChIKey GFRVAQAQOHIJMD-UHFFFAOYSA-N
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