{4-[3-(4-Amino-3-Iodobenzyl)-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 C23H22IN5O5
IUPAC Name 2-[4-[3-[(4-amino-3-iodo-phenyl)methyl]-2,6-dioxo-1-propyl-7h-purin-8-yl]phenoxy]acetic acid
Molecular Mass 575.356 g·mol−1
Heat of Formation 2469.3 ± 16.7 kJ·mol−1
Dipole Moment 29.67 ± 1.08 D
Volume 417.06 Å 3
Surface Area 346.5 Å 2
HOMO Energy -8.26 ± 0.55 eV
LUMO Energy -3.02 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[4-[3-(4-amino-3-iodo-benzyl)-2,6-diketo-1-propyl-7h-purin-8-yl]phenoxy]acetic acid
  • 2-[4-[3-[(4-amino-3-iodo-phenyl)methyl]-2,6-dioxo-1-propyl-7h-purin-8-yl]phenoxy]acetic acid
  • 2-[4-[3-[(4-amino-3-iodo-phenyl)methyl]-2,6-dioxo-1-propyl-7h-purin-8-yl]phenoxy]ethanoic acid
  • 3-(3-iodo-4-aminobenzyl)-8-(4-oxyacetate)-1-propylxanthine
  • acetic acid, (4-(3-((4-amino-3-iodophenyl)methyl)-2,3,6,7-tetrahydro-2,6-dioxo-1-propyl-1h-purin-8-yl)phenoxy)-
  • bw a522
  • bw-a522
  • i-abopx
  • pdsp1_001200
  • pdsp2_001184
CAS Number(s)
  • 112533-64-9
InChIKey DKJMGIXWGPEEFF-UHFFFAOYSA-N
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