7-{2-[Bis(2-Hydroxyethyl)Amino]Ethyl}-1,3-Dimethyl-3,7-Dihydro-1H-Purine-2,6-Dione

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Formula C13H25N5O4
IUPAC Name 7-[2-[bis(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-8h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 315.369 g·mol−1
Heat of Formation -565.9 ± 16.7 kJ·mol−1
Dipole Moment 1.65 ± 1.08 D
Volume 369.6 Å 3
Surface Area 329.99 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy -0.63 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-purine-2,6-dione, 7-(2-(bis(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-
  • 7-(2-bis(2-hydroxyethyl)aminoethyl)theophylline
  • 7-[2-(bis(2-hydroxyethyl)amino)ethyl]-1,3-dimethyl-purine-2,6-dione
  • 7-[2-(bis(2-hydroxyethyl)amino)ethyl]-1,3-dimethyl-xanthine
  • 7-[2-(bis(2-hydroxyethyl)amino)ethyl]-1,3-dimethylpurine-2,6-dione
  • g 111
  • g 112
  • g-111 tartrate
  • g-112
  • vephylline
CAS Number(s)
  • 84668-55-3
InChIKey KRBHNUALJIYPDN-UHFFFAOYSA-N
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