5'-O-({[(2S)-2-Ammonio-3-(4-Hydroxyphenyl)Propanoyl]Amino}Phosphinato)Adenosine

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Properties Simple | Detailed

Formula C19H24N7O8P
IUPAC Name n-[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]phosphonamidic acid
Molecular Mass 509.410 g·mol−1
Heat of Formation -1396.9 ± 16.7 kJ·mol−1
Dipole Moment 2.23 ± 1.08 D
Volume 542.4 Å 3
Surface Area 443.39 Å 2
HOMO Energy -9.22 ± 0.55 eV
LUMO Energy -0.68 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-[[(2s)-2-ammonio-3-(4-hydroxyphenyl)-1-oxopropyl]amino]phosphinate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[(2s)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]phosphinate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2s)-2-ammonio-3-(4-hydroxyphenyl)propanoyl]amino]phosphinate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2s)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]phosphinate
InChIKey WJKRKCCMHCWYJU-QTOWJTHWSA-N
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