8-Bromo-9-[5-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)-β-D-Ribofuranosyl]-9H-Purin-2-Amine

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Properties Simple | Detailed

Formula C10H15BrN5O13P3
IUPAC Name [[(2r,3s,4r,5r)-5-(2-amino-8-bromo-purine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 586.077 g·mol−1
Heat of Formation -2992.8 ± 16.7 kJ·mol−1
Dipole Moment 7.34 ± 1.08 D
Volume 499.24 Å 3
Surface Area 416.54 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -1.38 ± eV
Point Group Symmetry C1
Synonyms
  • 8-bromo-atp
  • 8-bromoadenosine 5'-triphosphate
  • [(2r,3s,4r,5r)-5-(2-amino-8-bromo-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(2-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(2-amino-8-bromo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(2-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • adenosine 5'-(tetrahydrogen triphosphate), 8-bromo-
CAS Number(s)
  • 81055-88-1
  • 23567-97-7
InChIKey MLZIRTYVMLUIKK-UAKXSSHOSA-N
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Elements C H O N P Br