(2R,3R,3As,5S,6S,7R,7Ar)-2-(2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)-3,6,7-Trihydroxyhexahydro-2H-Furo[3,2-B]Pyran-5-Carboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C12H14N2O9
IUPAC Name (2r,3r,3as,5s,6s,7r,7ar)-2-(2,4-dioxopyrimidin-1-yl)-3,6,7-trihydroxy-3,3a,5,6,7,7a-hexahydro-2h-furo[3,2-b]pyran-5-carboxylic acid
Molecular Mass 330.248 g·mol−1
Heat of Formation -1503.4 ± 16.7 kJ·mol−1
Dipole Moment 8.43 ± 1.08 D
Volume 334.07 Å 3
Surface Area 290.65 Å 2
HOMO Energy -9.82 ± 0.55 eV
LUMO Energy -0.45 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,3as,5s,6s,7r,7ar)-2-(2,4-diketopyrimidin-1-yl)-3,6,7-trihydroxy-3,3a,5,6,7,7a-hexahydro-2h-furo[5,4-e]pyran-5-carboxylic acid
  • (2r,3r,3as,5s,6s,7r,7ar)-2-(2,4-dioxo-1-pyrimidinyl)-3,6,7-trihydroxy-3,3a,5,6,7,7a-hexahydro-2h-furo[5,4-e]pyran-5-carboxylic acid
  • (2r,3r,3as,5s,6s,7r,7ar)-2-(2,4-dioxopyrimidin-1-yl)-3,6,7-trihydroxy-3,3a,5,6,7,7a-hexahydro-2h-furo[5,4-e]pyran-5-carboxylic acid
  • nikkomycin so-z
CAS Number(s)
  • 140447-96-7
InChIKey AASHGHDGOQHZOR-ZVMZQBCWSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N