Paraxanthine

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Properties Simple | Detailed

Formula C7H8N4O2
IUPAC Name 1,7-dimethyl-3,8-dihydropurine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 180.164 g·mol−1
Heat of Formation -191.2 ± 16.7 kJ·mol−1
Dipole Moment 4.29 ± 1.08 D
Volume 197.16 Å 3
Surface Area 192.06 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy 2.42 ± eV
Point Group Symmetry C1
Synonyms
  • 1,7-dimethyl-1h-purine-2,6-dione
  • 1,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione
  • 1,7-dimethyl-3h-purine-2,6-dione
  • 1,7-dimethylxanthine
  • 1h-purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-
  • 1h-purine-2,6-dione, 3,7-dihydro-1,7-dimethyl- (9ci)
  • 2,6-dihydroxy-1,7-dimethylpurine
  • 3,7-dihydro-1,7-dimethyl-1h-purine-2,6-dione
  • p-xanthine
  • xanthine, 1,7-dimethyl-
CAS Number(s)
  • 611-59-6
InChIKey QUNWUDVFRNGTCO-UHFFFAOYSA-N
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