N-(4-Fluorobenzoyl)Adenosine 5'-(Tetrahydrogen Triphosphate)

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Properties Simple | Detailed

Formula C17H19FN5O14P3
IUPAC Name [[(2r,3s,4r,5r)-5-[6-[(4-fluorobenzoyl)amino]purine-1,3,7-triium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 629.278 g·mol−1
Heat of Formation -3268.5 ± 16.7 kJ·mol−1
Dipole Moment 4.33 ± 1.08 D
Volume 608.35 Å 3
Surface Area 504.24 Å 2
HOMO Energy -9.59 ± 0.55 eV
LUMO Energy -1.48 ± eV
Point Group Symmetry C1
Synonyms
  • 4-fluorobenzoyladenosine 5'-triphosphate
  • [(2r,3s,4r,5r)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-[(4-fluorophenyl)carbonylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-[[(4-fluorophenyl)-oxomethyl]amino]-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • adenosine 5'-(tetrahydrogen triphosphate), n-(4-fluorobenzoyl)-
  • para-fluorobenzoyladenosine 5'-triphosphate
CAS Number(s)
  • 58083-99-1
InChIKey SWZZGDJMGIOGFU-CNEMSGBDSA-N
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