(1S,2S,3R,4S,5S,6R)-3,4,6-Trihydroxy-5-{[Hydroxy(Methoxy)Phosphoryl]Oxy}-1,2-Cyclohexanediyl Bis[Dihydrogen (Phosphate)]

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Properties Simple | Detailed

Formula C7H17O15P3
IUPAC Name methyl [(1s,2s,3r,4s,5s,6r)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexyl] hydrogen phosphate
Molecular Mass 434.122 g·mol−1
Heat of Formation -3685.8 ± 16.7 kJ·mol−1
Dipole Moment 2.10 ± 1.08 D
Volume 409.27 Å 3
Surface Area 319.8 Å 2
HOMO Energy -9.83 ± 0.55 eV
LUMO Energy -0.56 ± eV
Point Group Symmetry C1
Synonyms
  • 1-monomethylphosphoinositol 4,5-bisphosphate
  • meinsp3
  • methyl [(1s,2s,3r,4s,5s,6r)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexyl] hydrogen phosphate
  • methyl [(1s,2s,3r,4s,5s,6r)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl] hydrogen phosphate
CAS Number(s)
  • 113872-20-1
InChIKey AYDUDQWKUZVAGV-ARYBSUEZSA-N
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