(1R,2R,3R,4R,5S,6S)-3,5,6-Trihydroxy-1,2,4-Cyclohexanetriyl Tris[Dihydrogen (Phosphate)]

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Formula C6H15O15P3
IUPAC Name [(1r,2s,3s,4r,5r,6r)-2,3,5-trihydroxy-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
Molecular Mass 420.096 g·mol−1
Heat of Formation -3725.6 ± 16.7 kJ·mol−1
Dipole Moment 0.62 ± 1.08 D
Volume 376.89 Å 3
Surface Area 302.31 Å 2
HOMO Energy -9.83 ± 0.55 eV
LUMO Energy -0.75 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3,4-itp
  • [(1r,2r,3r,4s,5s,6r)-2,4,5-trihydroxy-3,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
  • [(1r,2r,3r,4s,5s,6r)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate
  • inositol 1,3,4-triphosphate
  • myo-inositol, 1,3,4-tris(dihydrogen phosphate)
CAS Number(s)
  • 98102-63-7
InChIKey MMWCIQZXVOZEGG-NCGNNJKGSA-N
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