5'-O-(Hydroxy{[Hydroxy(1,1,5,5-Tetrafluoro-5-Phosphonopentyl)Phosphoryl]Oxy}Phosphoryl)Adenosine

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Properties Simple | Detailed

Formula C15H22F4N5O12P3
IUPAC Name [5-[[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-1,1,5,5-tetrafluoro-pentyl]phosphonic acid
Molecular Mass 633.276 g·mol−1
Heat of Formation -3692.2 ± 16.7 kJ·mol−1
Dipole Moment 2.95 ± 1.08 D
Volume 614.23 Å 3
Surface Area 491.45 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy -1.97 ± eV
Point Group Symmetry C1
Synonyms
  • 1,1,5,5-tetrafluorophosphopentylphosphonic acid adenylate ester
  • [5-[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1,1,5,5-tetrafluoropentyl]phosphonic acid
  • [5-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-1,1,5,5-tetrafluoro-pentyl]phosphonic acid
  • [5-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-1,1,5,5-tetrafluoro-pentyl]phosphonic acid
InChIKey VWQBAZQMKBHYJA-QYVSTXNMSA-N
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