5-[(4-Bromo-2,3-Dioxobutyl)Sulfanyl]-3-(2,5-Di-O-Phosphono-β-D-Ribofuranosyl)-3H-Imidazo[2,1-I]Purine

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Properties Simple | Detailed

Formula C16H18BrN5O12P2S
IUPAC Name [(2r,3r,4r,5r)-2-[5-(4-bromo-2,3-dioxo-butyl)sulfanylimidazo[2,1-f]purin-3-yl]-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
Molecular Mass 646.257 g·mol−1
Heat of Formation -2279.1 ± 16.7 kJ·mol−1
Dipole Moment 2.04 ± 1.08 D
Volume 582.01 Å 3
Surface Area 437.3 Å 2
HOMO Energy -9.37 ± 0.55 eV
LUMO Energy -2.06 ± eV
Point Group Symmetry C1
Synonyms
  • 2,3-butanedione, 1-bromo-4-((3-(2,5-di-o-phosphono-beta-d-ribofuranosyl)-3h-imidazo(2,1-i)purin-5-yl)thio)-
  • 2-((4-bromo-2,3-dioxobutyl)thio)-1,n(6)-ethenoadenosine 2',5'-bisphosphate
  • [(2r,3r,4r,5r)-2-[5-(4-bromo-2,3-dioxo-butyl)sulfanylimidazo[2,1-f]purin-3-yl]-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
  • [(2r,3r,4r,5r)-2-[5-(4-bromo-2,3-dioxo-butyl)sulfanylimidazo[2,1-f]purin-3-yl]-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
  • [(2r,3r,4r,5r)-2-[5-(4-bromo-2,3-dioxobutyl)sulfanylimidazo[2,1-f]purin-3-yl]-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
  • [(2r,3r,4r,5r)-2-[5-[(4-bromo-2,3-diketo-butyl)thio]imidazo[2,1-f]purin-3-yl]-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
  • [(2r,3r,4r,5r)-2-[5-[(4-bromo-2,3-dioxobutyl)thio]-3-imidazo[2,1-f]purinyl]-4-hydroxy-5-(phosphonooxymethyl)-3-tetrahydrofuranyl] dihydrogen phosphate
  • bdb-t-epsilon-adp
CAS Number(s)
  • 98088-69-8
InChIKey DSNUDRLYUQLUOI-SDBHATRESA-N
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Elements C H O N P S Br