5'-O-{[({3-[4-(Bromoacetyl)-1-Pyridiniumyl]Propoxy}Phosphinato)Oxy](Hydroxy)Phosphoryl}Adenosine

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Properties Simple | Detailed

Formula C20H25BrN6O11P2
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] methyl phosphate; 3-(2-bromoacetyl)penta-1,4-diynyl-ethyl-azanide
Molecular Mass 667.298 g·mol−1
Heat of Formation -2002.3 ± 16.7 kJ·mol−1
Dipole Moment 24.25 ± 1.08 D
Volume 654.68 Å 3
Surface Area 452.14 Å 2
HOMO Energy -8.15 ± 0.55 eV
LUMO Energy -3.14 ± eV
Point Group Symmetry C1
Synonyms
  • (3-(4-bromoacetylpyridinio)propyl)adenosine pyrophosphate
  • [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] 3-[4-(2-bromo-1-oxoethyl)-1-pyridin-1-iumyl]propyl phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 3-[4-(2-bromoethanoyl)pyridin-1-ium-1-yl]propyl phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] 3-[4-(2-bromoacetyl)pyridin-1-ium-1-yl]propyl phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[4-(2-bromoacetyl)pyridin-1-ium-1-yl]propyl phosphate
  • adenosine 5'-(trihydrogen diphosphate), mono(3-(4-(bromoacetyl)pyridinio)propyl) ester, hydroxide, inner salt
CAS Number(s)
  • 36097-68-4
InChIKey TVGJSGTUHNIVQU-WVSUBDOOSA-N
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