Ethyl (2S,3S,3Ar,9As)-3-Hydroxy-2-(Hydroxymethyl)-6-Oxo-2,3,3A,9A-Tetrahydro-6H-Furo[2',3':4,5][1,3]Oxazolo[3,2-A]Pyrimidine-8-Carboxylate

Molecule SVG Image

Properties Simple | Detailed

Formula C12H14N2O7
IUPAC Name ethyl (2s,3s,3ar,9as)-3-hydroxy-2-(hydroxymethyl)-6-oxo-3,3a,7,9a-tetrahydro-2h-furo[1,2]oxazolo[3,4-a]pyrimidin-9-ium-7-ide-8-carboxylate
Molecular Mass 298.249 g·mol−1
Heat of Formation -1044.9 ± 16.7 kJ·mol−1
Dipole Moment 7.36 ± 1.08 D
Volume 315.49 Å 3
Surface Area 269.34 Å 2
HOMO Energy -10.08 ± 0.55 eV
LUMO Energy 1.97 ± eV
Point Group Symmetry C1
Synonyms
  • 2,2'-anhydro-1-(beta-arabinofuranosyl)orotic acid ethyl ester
  • 2,2'-anhydro-1-(beta-d-arabinofuranosyl)orotic acid ethyl ester
  • 6h-furo(2',3'-4,5)oxazolo(3,2-a)pyrimidine-8-carboxylic acid, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-6-oxo-, ethyl ester, (2s-(2alpha,3beta,3abeta,9abeta))-
  • ethyl 2,2'-anhydro-1-(beta-d-arabinofuranosyl)orotate
  • ethyl ara-orotate
CAS Number(s)
  • 33780-80-2
InChIKey QUASVQIYZLPFFO-MCNGFCJOSA-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