5'-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Amino}Phosphoryl)Adenosine

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Formula C10H17N6O12P3
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-n-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid
Molecular Mass 506.196 g·mol−1
Heat of Formation -2833.1 ± 16.7 kJ·mol−1
Dipole Moment 7.12 ± 1.08 D
Volume 469.93 Å 3
Surface Area 352.24 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy 1.97 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-n-(hydroxy-phosphonooxyphosphoryl)phosphonamidic acid
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-n-(hydroxy-phosphonooxy-phosphoryl)phosphonamidic acid
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-n-(hydroxy-phosphonooxy-phosphoryl)phosphonamidic acid
InChIKey WUPFAKUEHUVIDK-KQYNXXCUSA-N
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