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

Molecule SVG Image

Properties Simple | Detailed

Formula C6H15O14P3S
IUPAC Name [(1s,2s,3r,4s,5s,6r)-2-dihydroxyphosphinothioyloxy-3,5,6-trihydroxy-4-phosphonooxy-cyclohexyl] dihydrogen phosphate
Molecular Mass 436.161 g·mol−1
Heat of Formation -3534.1 ± 16.7 kJ·mol−1
Dipole Moment 2.40 ± 1.08 D
Volume 403.42 Å 3
Surface Area 317.44 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • [(1s,2s,3r,4s,5s,6r)-2-dihydroxyphosphinothioyloxy-3,5,6-trihydroxy-4-phosphonooxy-cyclohexyl] dihydrogen phosphate
  • [(1s,2s,3r,4s,5s,6r)-2-dihydroxyphosphinothioyloxy-3,5,6-trihydroxy-4-phosphonooxycyclohexyl] dihydrogen phosphate
  • [(1s,2s,3r,4s,5s,6r)-2-dihydroxythiophosphoryloxy-3,5,6-trihydroxy-4-phosphonooxy-cyclohexyl] dihydrogen phosphate
  • dl-myo-inositol, 1,4-bis(dihydrogen phosphate) 5-(dihydrogen phosphorothioate)
  • inositol 1,4-bisphosphate 5-phosphorothioate
  • insp3s
CAS Number(s)
  • 116778-73-5
InChIKey UKCNLOBKKFKWLA-HOZKJCLWSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements P S C O H