4-(1,3-Dimethyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-8-Yl)Benzoic Acid

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Properties Simple | Detailed

Formula C14H12N4O4
IUPAC Name 4-(1,3-dimethyl-2,6-dioxo-7h-purine-4,5,8,9-tetraid-8-yl)benzoic acid
Molecular Mass 300.269 g·mol−1
Heat of Formation -450.2 ± 16.7 kJ·mol−1
Dipole Moment 2.27 ± 1.08 D
Volume 324.92 Å 3
Surface Area 302.32 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy 1.43 ± eV
Point Group Symmetry C1
Synonyms
  • 4-(1,3-dimethyl-2,6-dioxo-7h-purin-8-yl)benzoic acid
  • 4-(2,6-diketo-1,3-dimethyl-7h-purin-8-yl)benzoic acid
  • benzoic acid, 4-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1h-purin-8-yl)-
  • bw a-533u
  • bw a533u
  • pdsp1_000984
  • pdsp2_000968
CAS Number(s)
  • 85872-58-8
InChIKey VOGIMZNURUXDIJ-UHFFFAOYSA-N
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