9-[3-Azido-3-Deoxy-5-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)-β-D-Xylofuranosyl]-9H-Purin-6-Amine

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Properties Simple | Detailed

Formula C10H15N8O12P3
IUPAC Name [[(2s,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 532.194 g·mol−1
Heat of Formation -2582.0 ± 16.7 kJ·mol−1
Dipole Moment 5.05 ± 1.08 D
Volume 497.29 Å 3
Surface Area 367.74 Å 2
HOMO Energy -9.38 ± 0.55 eV
LUMO Energy -1.31 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3r,4r,5r)-5-(6-amino-9-purinyl)-3-azido-4-hydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2s,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2s,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2s,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
InChIKey DANBERCPRJIPTD-GQTRHBFLSA-N
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