9-[(2S,6S)-6-{[(6-Hydroxyhexyl)Oxy]Methyl}-3-Oxo-3,6-Dihydro-2H-Pyran-2-Yl]-1,3-Dimethyl-3,9-Dihydro-1H-Purine-2,6-Dione

Molecule SVG Image

Properties Simple | Detailed

Formula C19H26N4O6
IUPAC Name 9-[(2s,6s)-2-(6-hydroxyhexoxymethyl)-5-oxo-2h-pyran-6-yl]-1,3-dimethyl-purine-2,6-dione
Molecular Mass 406.433 g·mol−1
Heat of Formation -795.3 ± 16.7 kJ·mol−1
Dipole Moment 10.93 ± 1.08 D
Volume 472.57 Å 3
Surface Area 421.02 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy 1.80 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-purine-2,6-dione, 9-(3,6-dihydro-6-(((6-hydroxyhexyl)oxy)methyl)-3-oxo-2h-pyran-2-yl)-3,9-dihydro-1,3-dimethyl-, (2r-cis)-
  • 7-(3,4-dideoxy-6-o-(6-hydroxyhexyl)hex-3-enopyranosyl-2-ulose)theophylline
  • 9-(3,6-dihydro-6-(((6-hydroxyhexyl)oxy)methyl)-3-oxo-2h-pyran-2-yl)-3,9-dihydro-1,3-dimethyl-1h-purine-2,6-dione (2r-cis)-
  • 9-[(2s,6s)-6-(6-hydroxyhexoxymethyl)-3-keto-6h-pyran-2-yl]-1,3-dimethyl-xanthine
  • 9-[(2s,6s)-6-(6-hydroxyhexoxymethyl)-3-oxo-6h-pyran-2-yl]-1,3-dimethyl-purine-2,6-dione
  • 9-[(2s,6s)-6-(6-hydroxyhexoxymethyl)-3-oxo-6h-pyran-2-yl]-1,3-dimethylpurine-2,6-dione
  • dhp-th
CAS Number(s)
  • 107838-98-2
InChIKey FHOFJRKDXZHSEO-UGSOOPFHSA-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