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

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Formula C13H16N4O5S
IUPAC Name 3-(1,3-dimethyl-2,6-dioxo-7h-purine-4,5,8,9-tetraid-8-yl)benzenesulfonic acid
Molecular Mass 340.355 g·mol−1
Heat of Formation -607.5 ± 16.7 kJ·mol−1
Dipole Moment 4.18 ± 1.08 D
Volume 345.34 Å 3
Surface Area 318.21 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -1.44 ± eV
Point Group Symmetry C1
Synonyms
  • 3-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1h-purin-8-yl)benzenesulfonic acid
  • 3-(2,6-diketo-1,3-dimethyl-7h-purin-8-yl)benzenesulfonic acid
  • 8-(3-sulfophenyl)theophylline
  • 8-(m-sulfophenyl)theophylline
  • benzenesulfonic acid, 3-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1h-purin-8-yl)-
  • ms0t
CAS Number(s)
  • 129107-78-4
InChIKey MIVGQTOECBUWKZ-UHFFFAOYSA-N
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