9-[(2R,6R)-4-Fluoro-6-(Hydroxymethyl)-5-Oxo-5,6-Dihydro-2H-Pyran-2-Yl]-1,3-Dimethyl-3,9-Dihydro-1H-Purine-2,6-Dione

Molecule SVG Image

Properties Simple | Detailed

Formula C13H17FN4O5
IUPAC Name 9-[(2r,6r)-4-fluoro-6-(hydroxymethyl)-5-oxo-2h-pyran-2-yl]-1,3-dimethyl-8h-purine-4,5,7,8-tetraide-2,6-dione
Molecular Mass 328.296 g·mol−1
Heat of Formation -724.9 ± 16.7 kJ·mol−1
Dipole Moment 5.62 ± 1.08 D
Volume 340.26 Å 3
Surface Area 304.21 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy -1.68 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-purine-2,6-dione, 9-(4-fluoro-5,6-dihydro-6-(hydroxymethyl)-5-oxo-2h-pyran-2-yl)-3,9-dihydro-1,3-dimethyl-, (2r-cis)-
  • 7-(3-deoxy-3-fluoro-beta-d-glycero-hex-2-enopyranosyl-4-ulose)theophylline
  • 7-(3-deoxy-3-fluorohex-2-enopyranosyl-4-ulose)theophylline
  • 9-[(2r,6r)-4-fluoro-5-keto-6-methylol-2h-pyran-2-yl]-1,3-dimethyl-xanthine
  • 9-[(2r,6r)-4-fluoro-6-(hydroxymethyl)-5-oxo-2h-pyran-2-yl]-1,3-dimethyl-purine-2,6-dione
  • 9-[(2r,6r)-4-fluoro-6-(hydroxymethyl)-5-oxo-2h-pyran-2-yl]-1,3-dimethylpurine-2,6-dione
  • dfh-theophylline
CAS Number(s)
  • 142270-03-9
InChIKey XGHISNSPFYANSE-HTQZYQBOSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C N O F