Triphosphoric Acid, Mono[(2S)-4-(2-Amino-3,6-Dihydro-6-Oxo-9H-Purin-9-Yl)-2-Hydroxybutyl] Ester

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Formula C9H16N5O12P3
IUPAC Name [[(2s)-4-(2-amino-6-oxo-3h-purin-9-yl)-2-hydroxy-butoxy]-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 479.171 g·mol−1
Heat of Formation -2941.7 ± 16.7 kJ·mol−1
Dipole Moment 11.78 ± 1.08 D
Volume 450.74 Å 3
Surface Area 346.49 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy -1.99 ± eV
Point Group Symmetry C1
Synonyms
  • (s)-dhbgtp
  • 9-(3,4-dihydroxybutyl)guanine triphosphate
  • [(2s)-4-(2-amino-6-keto-3h-purin-9-yl)-2-hydroxy-butyl] (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2s)-4-(2-amino-6-oxo-3h-purin-9-yl)-2-hydroxy-butyl] (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2s)-4-(2-amino-6-oxo-3h-purin-9-yl)-2-hydroxybutyl] (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • buciclovir triphosphate
  • bucyclovir triphosphate
CAS Number(s)
  • 108491-46-9
InChIKey CWMYQLUEXUJQIR-YFKPBYRVSA-N
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