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D-myo-Inositol 1,2,3,5,6-pentakis-phosphate decasodium salt, >=80% (HPLC)

PubChem CID
71311877
Structure
D-myo-Inositol 1,2,3,5,6-pentakis-phosphate decasodium salt, >=80% (HPLC)_small.png
Molecular Formula
Synonyms
  • D-myo-Inositol 1,2,3,5,6-pentakis-phosphate decasodium salt, >=80% (HPLC)
  • D-myo-Inositol 2,3,4,5,6-pentakis-phosphate decasodium salt, >=85% (HPLC)
Molecular Weight
799.87 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2013-05-17
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
D-myo-Inositol 1,2,3,5,6-pentakis-phosphate decasodium salt, >=80% (HPLC).png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

decasodium;[(1R,2S,4S,5S)-3-hydroxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C6H17O21P5.10Na/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13;;;;;;;;;;/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22);;;;;;;;;;/q;10*+1/p-10/t1?,2-,3-,4-,5+,6?;;;;;;;;;;/m0........../s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

GFGCWCIISVRGOQ-OXGPJGTRSA-D
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

[C@H]1([C@H](C([C@H]([C@H](C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C6H7Na10O21P5
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
799.87 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
21
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
799.7144850 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
799.7144850 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
382Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
767
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
11
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Chemical Vendors

6 Information Sources

CONTENTS