3-{2-[4-Azido-3-(~125~I)Iodophenyl]Ethyl}-8-Cyclopentyl-1-Propyl-3,7-Dihydro-1H-Purine-2,6-Dione

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Properties Simple | Detailed

Formula C21H26IN7O2
IUPAC Name 3-[2-(4-azido-3-iodo-phenyl)ethyl]-8-cyclopentyl-1-propyl-7h-purin-9-ium-5-ide-2,6-dione
Molecular Mass 535.381 g·mol−1
Heat of Formation 151.9 ± 16.7 kJ·mol−1
Dipole Moment 4.97 ± 1.08 D
Volume 532.47 Å 3
Surface Area 462.42 Å 2
HOMO Energy -8.63 ± 0.55 eV
LUMO Energy 2.20 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-purine-2,6-dione, 3-(2-(4-azido-3-(iodo-125i)phenyl)ethyl)-8-cyclopentyl-3,7-dihydro-1-propyl-
  • 3-(2-(4-azido-3-(iodo-125i)phenyl)ethyl)-8-cyclopentyl-3,7-dihydro-1-propyl-1h-purine-2,6-dione
  • 3-(3-iodo-4-azido)phenethyl-1-propyl-8-cyclopentylxanthine
  • i-azido-bw a 844u
  • i-azido-bw-a844u
  • i-azido-bwa844u
CAS Number(s)
  • 116370-33-3
InChIKey SNXXCTYQLMITSG-ONBQKKEBSA-N
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