6-[(4-Bromo-2,3-Dioxobutyl)Sulfanyl]-9-{5-O-[Hydroxy(Phosphonooxy)Phosphoryl]-β-D-Ribofuranosyl}-9H-Purine

Molecule SVG Image

Properties Simple | Detailed

Formula C14H17BrN4O12P2S
IUPAC Name [(2r,3s,4r,5r)-5-[6-(4-bromo-2,3-dioxo-butyl)sulfanylpurine-1,3,7-triium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
Molecular Mass 607.221 g·mol−1
Heat of Formation -2373.4 ± 16.7 kJ·mol−1
Dipole Moment 2.51 ± 1.08 D
Volume 554.93 Å 3
Surface Area 482.22 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy -1.43 ± eV
Point Group Symmetry C1
Synonyms
  • 6-((4-bromo-2,3-dioxobutyl)thio)-6-deaminoadenosine 5'-diphosphate
  • 6-(4-bromo-2,3-dioxobutyl)thioadenosine 5'-diphosphate
  • [(2r,3s,4r,5r)-5-[6-(4-bromo-2,3-dioxo-butyl)sulfanylpurin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-(4-bromo-2,3-dioxo-butyl)sulfanylpurin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-[(4-bromo-2,3-diketo-butyl)thio]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-[(4-bromo-2,3-dioxobutyl)thio]-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl phosphono hydrogen phosphate
  • bdb-tadp
  • bdtd
  • diphosphoric acid, 5'-ester with 1-bromo-4-((9-beta-d-ribofuranosyl-9h-purin-6-yl)thio)-2,3-butanedione
CAS Number(s)
  • 90269-32-2
InChIKey AJYQMCHCOGIXMR-IDTAVKCVSA-N
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