Apaxifylline

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Properties Simple | Detailed

Formula C16H22N4O3
IUPAC Name 8-[(1s)-3-oxocyclopentyl]-1,3-dipropyl-7h-purin-9-ium-5-ide-2,6-dione
Molecular Mass 318.371 g·mol−1
Heat of Formation -497.0 ± 16.7 kJ·mol−1
Dipole Moment 3.85 ± 1.08 D
Volume 387.28 Å 3
Surface Area 340.39 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy 2.42 ± eV
Point Group Symmetry C1
Synonyms
  • (-)-(s)-8-(3-oxocyclopentyl)-1,3-dipropylxanthine
  • 1h-purine-2,6-dione, 3,7-dihydro-8-(3-oxocyclopentyl)-1,3-dipropyl-, (s)-
  • 8-[(1s)-3-ketocyclopentyl]-1,3-dipropyl-7h-purine-2,6-quinone
  • 8-[(1s)-3-oxocyclopentyl]-1,3-dipropyl-7h-purine-2,6-dione
  • apaxifylline (usan/inn)
  • d02964
CAS Number(s)
  • 151581-23-6
InChIKey RUHGOZFOVBMWOO-JTQLQIEISA-N
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