6-[(4-Bromo-2,3-Dioxobutyl)Sulfanyl]-9-(5-O-Phosphono-α-D-Ribofuranosyl)-9H-Purine

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Properties Simple | Detailed

Formula C14H16BrN4O9PS
IUPAC Name [(2r,3s,4r,5s)-5-[6-(4-bromo-2,3-dioxo-butyl)sulfanylpurin-9-ium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 527.241 g·mol−1
Heat of Formation -1568.7 ± 16.7 kJ·mol−1
Dipole Moment 6.14 ± 1.08 D
Volume 485.3 Å 3
Surface Area 404.93 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -1.45 ± eV
Point Group Symmetry C1
Synonyms
  • 1-bromo-4-((9-(5-o-phosphono-beta-d-ribofuranosyl)-9h-purin-6-yl)thio)-2,3-butanedione
  • 1-bromo-4-((9-(5-o-phosphono-beta-d-tribofuranosyl)-9h-purin-6-yl)thio)-2,3-butanedione
  • 2,3-butanedione, 1-bromo-4-((9-(5-o-phosphono-beta-d-ribofuranosyl)-9h-purin-6-yl)thio)-
  • 2,3-butanedione, 1-bromo-4-((9-(5-o-phosphono-beta-d-tribofuranosyl)-9h-purin-6-yl)thio)-
  • 5'-inosinic acid, 6-s-(4-bromo-2,3-dioxobutyl)-6-thio-
  • 6-(6-(4-bromo-2,3-dioxobutyl)thio)deaminoadenosine 5'-monophosphate
  • [(2r,3s,4r,5s)-5-[6-(4-bromo-2,3-dioxo-butyl)sulfanylpurin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5s)-5-[6-(4-bromo-2,3-dioxo-butyl)sulfanylpurin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5s)-5-[6-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5s)-5-[6-[(4-bromo-2,3-diketo-butyl)thio]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5s)-5-[6-[(4-bromo-2,3-dioxobutyl)thio]-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • bdb-tamp
CAS Number(s)
  • 90269-31-1
InChIKey LNZMNGVFZNPYKL-PYUPQCDSSA-N
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