7-(5-Oxohexyl)Theophylline

Molecule SVG Image

Properties Simple | Detailed

Formula C13H18N4O3
IUPAC Name 1,3-dimethyl-7-(5-oxohexyl)-8h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 278.307 g·mol−1
Heat of Formation -441.6 ± 16.7 kJ·mol−1
Dipole Moment 3.76 ± 1.08 D
Volume 333.88 Å 3
Surface Area 308.01 Å 2
HOMO Energy -8.98 ± 0.55 eV
LUMO Energy 2.53 ± eV
Point Group Symmetry C1
Synonyms
  • 1,2,3,6-tetrahydro-1,3-dimethyl-7-(5-oxohexyl)purin-2,6-dion
  • 1,3-dimethyl-7-(5-oxohexyl)purine-2,6-dione
  • 7-(5-ketohexyl)-1,3-dimethyl-xanthine
  • lomifylline
  • purin-2,6-dione, 1,2,3,6-tetrahydro-1,3-dimethyl-7-(5-oxohexyl)-
CAS Number(s)
  • 10226-54-7
InChIKey XBEDAMVJWVPVDS-UHFFFAOYSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N