O,O'-[(1S,2S,3R,4S,5S,6R)-3,4,6-Trihydroxy-5-(Thiophosphonooxy)-1,2-Cyclohexanediyl] Bis[Dihydrogen (Phosphorothioate)]

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Properties Simple | Detailed

Formula C6H15O12P3S3
IUPAC Name [(1s,2s,3r,4s,5s,6r)-2,4-bis(dihydroxyphosphinothioyloxy)-3,5,6-trihydroxy-cyclohexoxy]-sulfanyl-phosphinic acid
Molecular Mass 468.292 g·mol−1
Heat of Formation -3082.1 ± 16.7 kJ·mol−1
Dipole Moment 1.89 ± 1.08 D
Volume 441.75 Å 3
Surface Area 340.49 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy 2.00 ± eV
Point Group Symmetry C1
Synonyms
  • [(1s,2r,3s,4s,5r,6s)-3,4-bis(dihydroxyphosphinothioyloxy)-2,5,6-trihydroxy-cyclohexoxy]-sulfanyl-phosphinic acid
  • [(1s,2r,3s,4s,5r,6s)-3,4-bis(dihydroxyphosphinothioyloxy)-2,5,6-trihydroxy-cyclohexyl]oxy-sulfanyl-phosphinic acid
  • [(1s,2r,3s,4s,5r,6s)-3,4-bis(dihydroxyphosphinothioyloxy)-2,5,6-trihydroxycyclohexoxy]-mercaptophosphinic acid
  • [(1s,2r,3s,4s,5r,6s)-3,4-bis(dihydroxyphosphinothioyloxy)-2,5,6-trihydroxycyclohexyl]oxy-sulfanylphosphinic acid
  • [(1s,2r,3s,4s,5r,6s)-3,4-bis(dihydroxythiophosphoryloxy)-2,5,6-trihydroxy-cyclohexoxy]-mercapto-phosphinic acid
  • dl-myo-inositol, 1,4,5-tris(dihydrogen phosphorothioate)
  • insps3
CAS Number(s)
  • 113596-09-1
InChIKey BZIDQHFQSPKXER-HOZKJCLWSA-N
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