2-[(4-Bromo-2,3-Dioxobutyl)Sulfanyl]-7-(5-O-Phosphono-β-D-Ribofuranosyl)-7H-Purin-6-Amine

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Properties Simple | Detailed

Formula C14H17BrN5O9PS
IUPAC Name [(2r,3s,4r,5r)-5-[6-amino-2-(4-bromo-2,3-dioxo-butyl)sulfanyl-purin-7-ium-7-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 542.256 g·mol−1
Heat of Formation -1548.2 ± 16.7 kJ·mol−1
Dipole Moment 9.92 ± 1.08 D
Volume 508.03 Å 3
Surface Area 410.31 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -0.65 ± eV
Point Group Symmetry C1
Synonyms
  • 2-((4-bromo-2,3-dioxobutyl)thio)adenosine 5'-monophosphate
  • 2-bdb-tamp
  • 5'-adenylic acid, 2-((4-bromo-2,3-dioxobutyl)thio)-
  • [(2r,3s,4r,5r)-5-[6-amino-2-(4-bromo-2,3-dioxo-butyl)sulfanyl-purin-7-yl]-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-(4-bromo-2,3-dioxo-butyl)sulfanyl-purin-7-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-(4-bromo-2,3-dioxobutyl)sulfanylpurin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-[(4-bromo-2,3-diketo-butyl)thio]purin-7-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-[(4-bromo-2,3-dioxobutyl)thio]-7-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate
CAS Number(s)
  • 99098-32-5
InChIKey JFNRKQUEVPDMBJ-QYVSTXNMSA-N
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