(3R,4S,5R)-5-[(1R)-1-Carboxy-2-Fluoro-1-(Phosphonooxy)Ethoxy]-4-Hydroxy-3-(Phosphonooxy)-1-Cyclohexene-1-Carboxylic Acid

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Properties Simple | Detailed

Formula C10H15FO14P2
IUPAC Name (3r,4s,5r)-5-[(1r)-1-carboxy-2-fluoro-1-phosphonooxy-ethoxy]-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
Molecular Mass 440.164 g·mol−1
Heat of Formation -3359.8 ± 16.7 kJ·mol−1
Dipole Moment 6.52 ± 1.08 D
Volume 410.44 Å 3
Surface Area 331.23 Å 2
HOMO Energy -10.06 ± 0.55 eV
LUMO Energy -0.94 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4s,5r)-5-[(1r)-1-(fluoromethyl)-2-hydroxy-2-keto-1-phosphonooxy-ethoxy]-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
  • (3r,4s,5r)-5-[(1r)-1-(fluoromethyl)-2-hydroxy-2-oxo-1-phosphonooxy-ethoxy]-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
  • (3r,4s,5r)-5-[(1r)-1-(fluoromethyl)-2-hydroxy-2-oxo-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxy-1-cyclohexenecarboxylic acid
  • (3r,4s,5r)-5-[(2r)-3-fluoro-1-hydroxy-1-oxo-2-phosphonooxy-propan-2-yl]oxy-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
  • (3r,4s,5r)-5-[(2r)-3-fluoro-1-hydroxy-1-oxo-2-phosphonooxypropan-2-yl]oxy-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
  • (3r,4s,5r)-5-{[(1r)-1-carboxy-2-fluoro-1-(phosphonooxy)ethyl]oxy}-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
  • spq
InChIKey HTMVUWTXBMZROV-JQCUSGDOSA-N
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