9-(5-O-Phosphono-β-D-Ribofuranosyl)-6-Thioxo-1,3,6,9-Tetrahydro-2H-Purin-2-One

Molecule SVG Image

Properties Simple | Detailed

Formula C10H14N4O8PS
IUPAC Name [(2r,3s,4r,5r)-3,4-dihydroxy-5-(2-oxo-6-thioxo-3h-purin-7-ium-4-id-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 381.279 g·mol−1
Heat of Formation -1479.4 ± 16.7 kJ·mol−1
Dipole Moment 8.55 ± 1.08 D
Volume 375.55 Å 3
Surface Area 326.52 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy -1.19 ± eV
Point Group Symmetry C1
Synonyms
  • 5'-xanthylic acid, 6-thio-
  • 6-thioxanthine 5'-monophosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-(2-keto-6-thioxo-3h-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-(2-oxo-6-sulfanylidene-3h-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-(2-oxo-6-thioxo-3h-purin-9-yl)-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-(2-oxo-6-thioxo-3h-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • txmp
CAS Number(s)
  • 3237-49-8
InChIKey WMRIOGFRJLQENF-UUOKFMHZSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C H O N P S