Cas no 112791-61-4 (D-myo-Inositol,3,4,5,6-tetrakis(dihydrogen phosphate) (9CI))

D-myo-Inositol,3,4,5,6-tetrakis(dihydrogen phosphate) (9CI) structure
112791-61-4 structure
Product Name:D-myo-Inositol,3,4,5,6-tetrakis(dihydrogen phosphate) (9CI)
CAS No:112791-61-4
MF:C6H16O18P4
MW:500.075487136841
CID:193298
PubChem ID:121920
Update Time:2025-04-19

D-myo-Inositol,3,4,5,6-tetrakis(dihydrogen phosphate) (9CI) Chemical and Physical Properties

Names and Identifiers

    • D-myo-Inositol,3,4,5,6-tetrakis(dihydrogen phosphate) (9CI)
    • (2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl) dihydrogen phosphate
    • inositol-3,4,5,6-tetrakisphosphate
    • (1S,2R,3R,4S,5R,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
    • D-myo-Inositol, 3,4,5,6-tetrakis(dihydrogen phosphate)
    • Inositol-3,4,5,6-tetraphosphate
    • Ins-3,4,5,6-P4
    • myo-Inositol-3,4,5,6-tetrakisphosphate
    • D-myo-Inositol 3,4,5,6-tetrakisphosphate
    • Inositol-1,4,5,6-tetraphosphate
    • 1D-myo-Inositol 3,4,5,6-tetrakisphosphate
    • Ins-1,4,5,6-P4
    • 109837-24-3
    • myo-Inositol, 1,4,5,6-tetrakis(dihydrogen phosphate)
    • {[(1R,2S,3R,4S,5S,6R)-3,4-dihydroxy-2,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
    • [(1R,2S,3S,4R,5S,6R)-3,4-dihydroxy-2,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
    • 112791-61-4
    • [(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
    • 4MY
    • myo-Inositol-1,4,5,6-tetrakisphosphate
    • DTXSID80920893
    • 121010-58-0
    • MRVYFOANPDTYBY-UZAAGFTCSA-N
    • SCHEMBL544343
    • CHEMBL23050
    • CHEBI:15844
    • BDBM50075650
    • GTPL4224
    • inositol-1,4,5,6-tetrakisphosphate
    • Inositol 3,4,5,6-tetrakisphosphate
    • Q27078077
    • Myo Inositol 3,4,5,6 Tetrakisphosphate
    • (1S,2R,3R,4S,5R,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis(dihydrogen phosphate)
    • C04520
    • 1L-myo-inositol 1,4,5,6-tetrakis(dihydrogen phosphate)
    • D-myo-Inositol 3,4,5,6-tetraphosphate
    • Ins(3,4,5,6)P4
    • Inchi： 1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1
    • InChI Key： MRVYFOANPDTYBY-UZAAGFTCSA-N
    • SMILES： P(=O)(O)(O)O[C@@H]1[C@H]([C@@H]([C@@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)O)O)OP(=O)(O)O

Computed Properties

  • Exact Mass: 499.929
  • Monoisotopic Mass: 499.929
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 10
  • Hydrogen Bond Acceptor Count: 18
  • Heavy Atom Count: 28
  • Rotatable Bond Count: 8
  • Complexity: 664
  • 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
  • XLogP3: -8.1
  • Topological Polar Surface Area: 308?2

Experimental Properties

  • Density: 2.32
  • Boiling Point: 978.1°Cat760mmHg
  • Flash Point: 545.3°C
  • Refractive Index: 1.632
  • PSA: 346.74000
  • LogP: -3.36660

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