[(2S)-4-(2-Amino-6-Oxo-3H-Purin-9-Yl)-2-(Hydroxymethyl)Butyl] (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate

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Formula C10H19N5O12P3
IUPAC Name [[(2s)-4-(2-amino-6-oxo-3h-purine-1,7-diium-4-id-9-yl)-2-(hydroxymethyl)butoxy]-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 494.205 g·mol−1
Heat of Formation -2849.5 ± 16.7 kJ·mol−1
Dipole Moment 8.50 ± 1.08 D
Volume 486.45 Å 3
Surface Area 412.65 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy -1.96 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s)-4-(2-amino-6-keto-3h-purin-9-yl)-2-methylol-butyl] (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2s)-4-(2-amino-6-oxo-3h-purin-9-yl)-2-(hydroxymethyl)butyl] (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • penciclovir triphosphate
InChIKey KGSIOVLUJYQLKR-LURJTMIESA-N
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