2-[(4-Bromo-4-Oxo-1,2-Butadien-1-Yl)Sulfanyl]Adenosine 5'-(Dihydrogen Phosphate)

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Properties Simple | Detailed

Formula C14H15BrN5O8PS
IUPAC Name [(2r,3s,4r,5r)-5-[6-amino-2-(4-bromo-4-oxo-buta-1,2-dienyl)sulfanyl-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 524.240 g·mol−1
Heat of Formation -1278.5 ± 16.7 kJ·mol−1
Dipole Moment 3.24 ± 1.08 D
Volume 487.39 Å 3
Surface Area 426.95 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy -1.55 ± eV
Point Group Symmetry C1
Synonyms
  • 2-((4-bromo-2,3-dioxobutyl)thio)-adenosine 3'5'-cyclic monophosphate
  • 2-((4-bromo-2,3-dioxobutyl)thio)adenosine cyclic 3',5'-(hydrogen phosphate)
  • 2-bdb-tcamp
  • [(2r,3s,4r,5r)-5-[6-amino-2-(4-bromo-4-oxo-buta-1,2-dienyl)sulfanyl-purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-(4-bromo-4-oxo-buta-1,2-dienyl)sulfanyl-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-(4-bromo-4-oxobuta-1,2-dienyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-[(4-bromo-4-keto-buta-1,2-dienyl)thio]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-[(4-bromo-4-oxobuta-1,2-dienyl)thio]-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • adenosine, 2-((4-bromo-2,3-dioxobutyl)thio)-, cyclic 3',5'-(hydrogen phosphate)
CAS Number(s)
  • 124357-33-1
InChIKey LCXDUKDMKLXADI-DWHWANRFSA-N
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Elements C H O N P S Br