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

Molecule SVG Image

Properties Simple | Detailed

Formula C14H19BrN5O15P3S
IUPAC Name [[(2r,3s,4r,5r)-5-[6-amino-8-(4-bromo-2,3-dioxo-butyl)sulfanyl-purine-1,3,7-triium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 702.215 g·mol−1
Heat of Formation -3304.7 ± 16.7 kJ·mol−1
Dipole Moment 6.45 ± 1.08 D
Volume 632.45 Å 3
Surface Area 495.62 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy -1.44 ± eV
Point Group Symmetry C1
Synonyms
  • 8-((4-bromo-2,3-dioxobutyl)thio)adenosine 5'-triphosphate
  • 8-bdb-tatp
  • [(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 (hydroxy-phosphonooxy-phosphoryl) 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 (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-8-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) 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 (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-8-[(4-bromo-2,3-dioxobutyl)thio]-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • adenosine 5'-(tetrahydrogentriphosphate), 8-((4-bromo-2,3-dioxobutyl)thio)-
CAS Number(s)
  • 115678-79-0
InChIKey HHFKDJBMNLUGCH-QYVSTXNMSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C H O N P S Br