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

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Properties Simple | Detailed

Formula C14H22NO16P3S
IUPAC Name [(1r)-1-(2-nitrophenyl)ethyl]sulfanyl-[(1s,2r,3s,4s,5r,6s)-2,4,5-trihydroxy-3,6-diphosphonooxy-cyclohexoxy]phosphinic acid
Molecular Mass 585.308 g·mol−1
Heat of Formation -3451.2 ± 16.7 kJ·mol−1
Dipole Moment 10.78 ± 1.08 D
Volume 556.14 Å 3
Surface Area 419.8 Å 2
HOMO Energy -9.55 ± 0.55 eV
LUMO Energy 1.34 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(s-(1-(2-nitrophenyl)ethyl)thiophosphoryloxy)inositol 1,4-bis(dihydrogen phosphate)
  • [(1r)-1-(2-nitrophenyl)ethyl]sulfanyl-[(1s,2r,3s,4s,5r,6s)-2,4,5-trihydroxy-3,6-diphosphonooxy-cyclohexoxy]phosphinic acid
  • [(1r)-1-(2-nitrophenyl)ethyl]sulfanyl-[(1s,2r,3s,4s,5r,6s)-2,4,5-trihydroxy-3,6-diphosphonooxy-cyclohexyl]oxy-phosphinic acid
  • [[(1r)-1-(2-nitrophenyl)ethyl]thio]-[(1s,2r,3s,4s,5r,6s)-2,4,5-trihydroxy-3,6-diphosphonooxy-cyclohexoxy]phosphinic acid
  • [[(1r)-1-(2-nitrophenyl)ethyl]thio]-[(1s,2r,3s,4s,5r,6s)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexoxy]phosphinic acid
  • caged 5-thio-insp3
  • d-myo-inositol, 1,4-bis(dihydrogen phosphate) 5-(s-(1-(2-nitrophenyl)ethyl) hydrogen phosphorothioate), (r)-
CAS Number(s)
  • 165036-14-6
InChIKey GPGJXNYNJPMDTP-MOWZACQSSA-N
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