1-Propyl-8-(4-Sulfophenyl)Xanthine

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Formula C14H18N4O5S
IUPAC Name 4-(2,6-dioxo-1-propyl-3,7-dihydropurine-4,5,8,9-tetraid-8-yl)benzenesulfonic acid
Molecular Mass 354.382 g·mol−1
Heat of Formation -654.9 ± 16.7 kJ·mol−1
Dipole Moment 2.73 ± 1.08 D
Volume 367.34 Å 3
Surface Area 338.15 Å 2
HOMO Energy -9.48 ± 0.55 eV
LUMO Energy -1.67 ± eV
Point Group Symmetry C1
Synonyms
  • 4-(2,6-diketo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid
  • 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid
  • psb 1115
  • tocris-2009
InChIKey UYDRRQPGDSIMNU-UHFFFAOYSA-N
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