5'-O-[(2-Bromoethoxy)(Hydroxy)Phosphoryl]Adenosine

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Properties Simple | Detailed

Formula C12H17BrN5O7P
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 2-bromoethyl hydrogen phosphate
Molecular Mass 454.170 g·mol−1
Heat of Formation -1289.4 ± 16.7 kJ·mol−1
Dipole Moment 4.66 ± 1.08 D
Volume 429.07 Å 3
Surface Area 359.98 Å 2
HOMO Energy -9.20 ± 0.55 eV
LUMO Energy -0.66 ± eV
Point Group Symmetry C1
Synonyms
  • 5'-adenylic acid, mono(2-bromoethyl) ester
  • 5'-bretamp
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl 2-bromoethyl hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl 2-bromoethyl hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 2-bromoethyl hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoethyl hydrogen phosphate
  • adenosine 5'-(2-bromoethyl)-phosphate
  • adenosine 5'-(2-bromoethyl)phosphate
CAS Number(s)
  • 75203-44-0
InChIKey FDNIXZSPWUGXRU-WOUKDFQISA-N
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Elements C H O N P Br