8-[(4-Bromo-2,3-Dioxobutyl)Sulfanyl]Adenosine 5'-(Trihydrogen Diphosphate)

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Properties Simple | Detailed

Formula C14H18BrN5O12P2S
IUPAC Name [[(2r,3s,4r,5r)-5-[8-(4-bromo-2,3-dioxo-butyl)sulfanyl-6-λ1-azanyl-purine-1,3,7-triium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] phosphate
Molecular Mass 622.236 g·mol−1
Heat of Formation -2390.7 ± 16.7 kJ·mol−1
Dipole Moment 4.27 ± 1.08 D
Volume 568.62 Å 3
Surface Area 485.4 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy -1.20 ± eV
Point Group Symmetry C1
Synonyms
  • 8-((4-bromo-2,3-dioxobutyryl)thio)adenosine 5'diphosphate
  • 8-bdb-tadp
  • [(2r,3s,4r,5r)-5-[6-amino-8-(4-bromo-2,3-dioxo-butyl)sulfanyl-purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-8-(4-bromo-2,3-dioxo-butyl)sulfanyl-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-8-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-8-[(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-amino-8-[(4-bromo-2,3-dioxobutyl)thio]-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl phosphono hydrogen phosphate
  • adenosine 5'-(trihydrogen diphosphate), 8-((4-bromo-2,3-dioxobutyl)thio)-
CAS Number(s)
  • 115678-78-9
InChIKey XCWZPSOJYVIEHY-QYVSTXNMSA-N
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Elements C H O N P S Br