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

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Properties Simple | Detailed

Formula C10H13N4O8PS
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 380.271 g·mol−1
Heat of Formation -1466.5 ± 16.7 kJ·mol−1
Dipole Moment 11.22 ± 1.08 D
Volume 378.22 Å 3
Surface Area 332.42 Å 2
HOMO Energy -8.52 ± 0.55 eV
LUMO Energy -1.05 ± 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
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