5'-O-[({[Dibromo(Phosphono)Methyl](Hydroxy)Phosphoryl}Oxy)(Hydroxy)Phosphoryl]-N,N-Diethyladenosine

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Formula C15H24Br2N5O12P3
IUPAC Name [dibromo-[[[(2r,3s,4r,5r)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methyl]phosphonic acid
Molecular Mass 719.107 g·mol−1
Heat of Formation -2697.7 ± 16.7 kJ·mol−1
Dipole Moment 5.04 ± 1.08 D
Volume 623.03 Å 3
Surface Area 493.06 Å 2
HOMO Energy -8.71 ± 0.55 eV
LUMO Energy 1.41 ± eV
Point Group Symmetry C1
Synonyms
  • [dibromo-[[[(2r,3s,4r,5r)-5-(6-diethylamino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
  • [dibromo-[[[(2r,3s,4r,5r)-5-(6-diethylaminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methyl]phosphonic acid
  • [dibromo-[[[(2r,3s,4r,5r)-5-(6-diethylaminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methyl]phosphonic acid
InChIKey ILXFKEOLRYLPJG-IDTAVKCVSA-N
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Elements C H O N P Br