2-[(3-Bromopropadienyl)Sulfanyl]Adenosine 5'-(Dihydrogen Phosphate)

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Properties Simple | Detailed

Formula C13H15BrN5O7PS
IUPAC Name [(2r,3s,4r,5r)-5-[6-amino-2-(3-bromopropa-1,2-dienylsulfanyl)purine-1,3,7-triium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 496.230 g·mol−1
Heat of Formation -1127.3 ± 16.7 kJ·mol−1
Dipole Moment 4.73 ± 1.08 D
Volume 461.73 Å 3
Surface Area 401.4 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy -1.26 ± eV
Point Group Symmetry C1
Synonyms
  • 2-((3-bromo-2-oxopropyl)thio)-adenosine 3'5'-cyclic monophosphate
  • 2-((3-bromo-2-oxopropyl)thio)adenosine cyclic 3',5'-(hydrogen phosphate)
  • 2-bop-tcamp
  • [(2r,3s,4r,5r)-5-[6-amino-2-(3-bromopropa-1,2-dienylsulfanyl)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-(3-bromopropa-1,2-dienylsulfanyl)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-(3-bromopropa-1,2-dienylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-(3-bromopropa-1,2-dienylthio)-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-(3-bromopropa-1,2-dienylthio)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • adenosine, 2-((3-bromo-2-oxopropyl)thio)-, cyclic 3',5'-(hydrogen phosphate)
CAS Number(s)
  • 124379-89-1
InChIKey WOGBXAXUYLADCT-YEAGJPMLSA-N
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