N-{4-[(Bromoacetyl)Amino]Benzyl}Adenosine 5'-(Dihydrogen Phosphate)

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Properties Simple | Detailed

Formula C19H22BrN6O8P
IUPAC Name [(2r,3s,4r,5r)-5-[6-[[4-[(2-bromoacetyl)amino]phenyl]methylamino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 573.291 g·mol−1
Heat of Formation -1391.4 ± 16.7 kJ·mol−1
Dipole Moment 2.64 ± 1.08 D
Volume 556.58 Å 3
Surface Area 483.22 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy -1.00 ± eV
Point Group Symmetry C1
Synonyms
  • 5'-adenylic acid, n-((4-((bromoacetyl)amino)phenyl)methyl)-
  • [(2r,3s,4r,5r)-5-[6-[[4-(2-bromoethanoylamino)phenyl]methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-[[4-[(2-bromo-1-oxoethyl)amino]phenyl]methylamino]-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-[[4-[(2-bromoacetyl)amino]benzyl]amino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-[[4-[(2-bromoacetyl)amino]phenyl]methylamino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-[[4-[(2-bromoacetyl)amino]phenyl]methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
  • n(6)-(4-bromoacetaminobenzyl)-adenosine monophosphate
  • n(6)-(4-bromoacetaminobenzyl)-amp
  • n(6)-(p-bromoacetaminobenzyl)-amp
CAS Number(s)
  • 63074-11-3
InChIKey DFBGSCIOTXHQBE-BGIGGGFGSA-N
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Elements C H O N P Br