8-Bromo-2'-Deoxyadenosine 5'-(Dihydrogen Phosphate)

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Properties Simple | Detailed

Formula C10H13BrN5O6P
IUPAC Name 5-(6-amino-8-bromo-2h-purin-7-ium-9-yl)-2-(oxomethylene)furan-3-one; dioxido(oxo)phosphonium
Molecular Mass 410.118 g·mol−1
Heat of Formation -1137.5 ± 16.7 kJ·mol−1
Dipole Moment 5.43 ± 1.08 D
Volume 367.86 Å 3
Surface Area 307.15 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -1.22 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,5r)-5-(6-amino-8-bromo-9-purinyl)-3-hydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • [(2r,3s,5r)-5-(6-amino-8-bromo-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,5r)-5-(6-amino-8-bromo-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
InChIKey QNKYBSSDLXRGGF-KVQBGUIXSA-N
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Elements C H O N P Br