5'-O-[({[Difluoro(Phosphono)Methyl](Hydroxy)Phosphoryl}Oxy)(Hydroxy)Phosphoryl]Adenosine

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Formula C11H16F2N5O12P3
IUPAC Name [[[[(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]-difluoro-methyl]phosphonic acid
Molecular Mass 541.189 g·mol−1
Heat of Formation -3227.4 ± 16.7 kJ·mol−1
Dipole Moment 2.64 ± 1.08 D
Volume 495.1 Å 3
Surface Area 368.38 Å 2
HOMO Energy -9.33 ± 0.55 eV
LUMO Energy -1.57 ± eV
Point Group Symmetry C1
Synonyms
  • [[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
  • [[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-difluoro-methyl]phosphonic acid
  • [[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-difluoro-methyl]phosphonic acid
  • atf
  • phosphodifluoromethylphosphonic acid-adenylate ester
InChIKey ODWAWOIUPXBZKQ-KQYNXXCUSA-N
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