Cas no 91840-07-2 (myo-Inositol,2,4,5-tris(dihydrogen phosphate) (9CI))

myo-Inositol,2,4,5-tris(dihydrogen phosphate) (9CI) structure
91840-07-2 structure
Product Name:myo-Inositol,2,4,5-tris(dihydrogen phosphate) (9CI)
CAS No:91840-07-2
MF:C6H15O15P3
MW:420.095586061478
CID:811920
Update Time:2022-07-26

myo-Inositol,2,4,5-tris(dihydrogen phosphate) (9CI) Chemical and Physical Properties

Names and Identifiers

    • myo-Inositol,2,4,5-tris(dihydrogen phosphate) (9CI)
    • inositol 2,4,5-trisphosphate
    • Inchi: 1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)
    • InChI Key: MMWCIQZXVOZEGG-UHFFFAOYSA-N
    • SMILES: OC1C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C(O)C1OP(O)(O)=O

Computed Properties

  • Exact Mass: 419.962379
  • Monoisotopic Mass: 419.962379
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 15
  • Heavy Atom Count: 24
  • Rotatable Bond Count: 6
  • Complexity: 574
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 261

Experimental Properties

  • Density: 2.25
  • Boiling Point: 877.6°Cat760mmHg
  • Flash Point: 484.5°C
  • Refractive Index: 1.635
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