6-[(4-Nitrobenzyl)Sulfanyl]-9-(5-O-Phosphono-β-D-Ribofuranosyl)-9H-Purine

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Properties Simple | Detailed

Formula C16H12N5O9PS
IUPAC Name [5-[6-(2-ethynyl-4-nitrosooxy-but-3-ynyl)sulfanyl-2,8-dihydropurin-9-yl]-3,4-dioxo-tetrahydrofuran-2-carbonyl]oxy-oxido-oxo-phosphonium
Molecular Mass 481.333 g·mol−1
Heat of Formation -1200.0 ± 16.7 kJ·mol−1
Dipole Moment 7.54 ± 1.08 D
Volume 511.35 Å 3
Surface Area 454.62 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy -1.50 ± eV
Point Group Symmetry C1
Synonyms
  • 5'-inosinic acid, 6-s-((4-nitrophenyl)methyl)-6-thio-
  • 6-s-((4-nitrophenyl)methyl)-6-thio-5'-inosinic acid
  • 9h-purine, 6-(((4-nitrophenyl)methyl)thio)-9-(5-o-phosphono-beta-d-ribofuranosyl)-
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-[6-[(4-nitrobenzyl)thio]purin-9-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylthio]-9-purinyl]-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • nitrobenzylthioinosine 5'-monophosphate
CAS Number(s)
  • 65199-10-2
InChIKey RMYYPCIAJWYVHZ-LSCFUAHRSA-N
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