(2R)-3-{[(S)-Hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-Trihydroxy-4,5-Bis(Phosphonooxy)Cyclohexyl]Oxy}Phosphoryl]Oxy}-1,2-Propanediyl Dibutanoate

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Properties Simple | Detailed

Formula C17H33O19P3
IUPAC Name [(2r)-3-[[(1r,2s,3r,4r,5s,6r)-3,4-bis(dihydroxyphosphoryloxy)-2,5,6-trihydroxy-cyclohexoxy]-hydroxy-phosphoryl]oxy-2-butanoyloxy-propyl] butanoate
Molecular Mass 634.354 g·mol−1
Heat of Formation -4594.1 ± 16.7 kJ·mol−1
Dipole Moment 3.42 ± 1.08 D
Volume 657.26 Å 3
Surface Area 530.14 Å 2
HOMO Energy -9.85 ± 0.55 eV
LUMO Energy -0.69 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-3-{[(r)-hydroxy{[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate
  • [(2r)-2-butanoyloxy-3-[hydroxy-[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexoxy]phosphoryl]oxy-propyl] butanoate
  • [(2r)-2-butanoyloxy-3-[hydroxy-[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate
  • [(2r)-2-butanoyloxy-3-[hydroxy-[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] butanoate
  • butanoic acid [(2r)-3-[hydroxy-[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexoxy]phosphoryl]oxy-2-(1-oxobutoxy)propyl] ester
  • butyric acid [(2r)-2-butyryloxy-3-[hydroxy-[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexoxy]phosphoryl]oxy-propyl] ester
  • pbu
InChIKey DHAFWWKSHUBGAH-BXJBXBQISA-N
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