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

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Formula C10H18N5O12P3
IUPAC Name [[(2r)-4-(2-amino-6-oxo-3h-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 493.198 g·mol−1
Heat of Formation -2966.0 ± 16.7 kJ·mol−1
Dipole Moment 11.23 ± 1.08 D
Volume 472.75 Å 3
Surface Area 367.73 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy -1.92 ± eV
Point Group Symmetry C1
Synonyms
  • (r)-pcv-tp
  • [(2r)-4-(2-amino-6-keto-3h-purin-9-yl)-2-methylol-butyl] (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r)-4-(2-amino-6-oxo-3h-purin-9-yl)-2-(hydroxymethyl)butyl] (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
InChIKey KGSIOVLUJYQLKR-ZCFIWIBFSA-N
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