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

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Properties Simple | Detailed

Formula C20H22N4O4
IUPAC Name (e)-3-[4-(2,6-dioxo-1,3-dipropyl-7h-purin-9-ium-5-id-8-yl)phenyl]prop-2-enoic acid
Molecular Mass 382.413 g·mol−1
Heat of Formation -503.3 ± 16.7 kJ·mol−1
Dipole Moment 1.96 ± 1.08 D
Volume 453.61 Å 3
Surface Area 409.66 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy 1.48 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1h-purin-8-yl)phenyl)-2-propenoic acid
  • (e)-3-[4-(2,6-diketo-1,3-dipropyl-7h-purin-8-yl)phenyl]acrylic acid
  • (e)-3-[4-(2,6-dioxo-1,3-dipropyl-7h-purin-8-yl)phenyl]prop-2-enoic acid
  • (e)-4-(1,2,3,6-tetrahydro-2,6-dioxo-1,3-dipropyl-9h-purin-8-yl)cinnamic acid
  • 2-propenoic acid, 3-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1h-purin-8-yl)phenyl)-
  • 2-propenoic acid, 3-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1h-purin-8-yl)phenyl)-, (e)-
  • 4-(1,2,3,6-tetrahydro-2,6-dioxo-1,3-dipropyl-9h-purin-8-yl)cinnamic acid
  • bw a1433
  • bw-a1433
  • pdsp1_000308
  • pdsp1_000446
  • pdsp2_000306
  • pdsp2_000444
CAS Number(s)
  • 106465-45-6
  • 121496-66-0
InChIKey UGCOFEOEBHUEHA-JXMROGBWSA-N
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