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

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Properties Simple | Detailed

Formula C13H12N4O5S
IUPAC Name 4-(1,3-dimethyl-2,6-dioxo-7h-purin-8-yl)benzenesulfonic acid
Molecular Mass 336.323 g·mol−1
Heat of Formation -607.8 ± 16.7 kJ·mol−1
Dipole Moment 1.25 ± 1.08 D
Volume 346.13 Å 3
Surface Area 318.29 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -1.91 ± eV
Point Group Symmetry C1
Synonyms
  • 4-(1,3-dimethyl-2,6-dioxo-7h-purin-8-yl)benzenesulfonic acid
  • 4-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1h-purin-8-yl)benzenesulfonic acid
  • 4-(2,6-diketo-1,3-dimethyl-7h-purin-8-yl)benzenesulfonic acid
  • 8-(4-sulfophenyl)theophylline
  • 8-(p-sulfophenyl)theophylline
  • 8-pspt
  • 8-spt
  • 8-sulfophenyltheophylline
  • 8-sulphophenyltheophylline
  • benzenesulfonic acid, 4-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1h-purin-8-yl)-
  • psp-theophylline
CAS Number(s)
  • 80206-91-3
InChIKey LXJSJIXZOAMHTG-UHFFFAOYSA-N
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