N-Benzyladenosine 5'-(Trihydrogen Diphosphate)

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Formula C17H21N5O10P2
IUPAC Name [(2r,3s,4r,5r)-5-[6-(benzylamino)purine-1,3,7-triium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
Molecular Mass 517.324 g·mol−1
Heat of Formation -2056.5 ± 16.7 kJ·mol−1
Dipole Moment 4.93 ± 1.08 D
Volume 529.42 Å 3
Surface Area 462.43 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -1.41 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-[6-(phenylmethylamino)-9-purinyl]-2-tetrahydrofuranyl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-[6-(phenylmethylamino)purin-9-yl]tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
  • n6-benzyl adenosine-5'-diphosphate
InChIKey MRHGMAGSDAQUFH-LSCFUAHRSA-N
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