[4-(2,6-Dioxo-1,3-Dipropyl-2,3,6,7-Tetrahydro-1H-Purin-8-Yl)Phenoxy]Acetic Acid

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Properties Simple | Detailed

Formula C19H22N4O5
IUPAC Name 2-[4-(2,6-dioxo-1,3-dipropyl-7h-purine-4,5,8,9-tetraid-8-yl)phenoxy]acetic acid
Molecular Mass 386.402 g·mol−1
Heat of Formation -702.9 ± 16.7 kJ·mol−1
Dipole Moment 4.30 ± 1.08 D
Volume 449.68 Å 3
Surface Area 406.31 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy 2.02 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[4-(2,6-diketo-1,3-dipropyl-7h-purin-8-yl)phenoxy]acetic acid
  • 2-[4-(2,6-dioxo-1,3-dipropyl-7h-purin-8-yl)phenoxy]acetic acid
  • 2-[4-(2,6-dioxo-1,3-dipropyl-7h-purin-8-yl)phenoxy]ethanoic acid
  • 8-(4-carboxymethyloxy)phenyl-1,3-dipropylxanthine
  • acetic acid, (4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1h-purin-8-yl)phenoxy)-
  • pdsp1_000315
  • pdsp1_001254
  • pdsp2_000313
  • pdsp2_001238
  • xanthatin, 1,3-dipropyl-8-[(4-carboxymethoxy)phenyl]-
  • xanthine, 1,3-dipropyl-8-[(4-carboxymethoxy)phenyl]-
CAS Number(s)
  • 96865-83-7
InChIKey QTMMGCYGCFXBFI-UHFFFAOYSA-N
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