[4-(3-{2-[4-Azido-3-(~125~I)Iodophenyl]Ethyl}-2,6-Dioxo-1-Propyl-2,3,6,7-Tetrahydro-1H-Purin-8-Yl)Phenoxy]Acetic Acid

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Properties Simple | Detailed

Formula C24H24IN7O5
IUPAC Name 2-[4-[3-[2-(4-azido-3-iodo-phenyl)ethyl]-2,6-dioxo-1-propyl-7h-purin-9-ium-5-id-8-yl]benzene-2,6-diid-1-yl]oxyacetate
Molecular Mass 617.396 g·mol−1
Heat of Formation -181.9 ± 16.7 kJ·mol−1
Dipole Moment 6.57 ± 1.08 D
Volume 603.0 Å 3
Surface Area 529.23 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy 1.89 ± eV
Point Group Symmetry C1
Synonyms
  • bwa 947u
  • bwa-947u
CAS Number(s)
  • 112575-63-0
InChIKey KVYDVJREYLSFDF-ZPHBIHNISA-N
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