[(2R,3S,4R,5R)-5-[6-Amino-1-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Phosphonooxymethyl)Tetrahydrofuran-2-Yl]-2H-Purin-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate

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Properties Simple | Detailed

Formula C15H27N5O20P4
IUPAC Name [(2r,3r,4r,5r)-5-[(1r)-9-[3,4-dioxido-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2,3,4,5-tetraid-2-yl]-6-λ1-azanyl-purin-6-id-1-yl]-3,4-dioxido-tetrahydrofuran-2,3-diid-2-yl]methyl phosphate
Molecular Mass 721.291 g·mol−1
Heat of Formation -4648.5 ± 16.7 kJ·mol−1
Dipole Moment 5.90 ± 1.08 D
Volume 685.91 Å 3
Surface Area 486.65 Å 2
HOMO Energy -7.98 ± 0.55 eV
LUMO Energy -1.35 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-[6-amino-1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)-2-tetrahydrofuranyl]-2h-purin-9-yl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2h-purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2h-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • adenosine 5'-(tetrahydrogen triphosphate), 1-(5-o-phosphono-beta-d-ribofuranosyl)-
  • phosphoribosyladenosine triphosphate
CAS Number(s)
  • 157496-83-8
  • 1110-99-2
InChIKey VBALTIUOEHJAJA-KEOHHSTQSA-N
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