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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 129832-03-7, Phytic acid dipotassium salt, Inositol hexaphosphoric acid dipotassium salt, Phytic acid dipotassium, Dipotassium;[(2r,3r,5s,6r)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate, Mfcd00133773

Molecular Formula

C₆H₁₆K₂O₂₄P₆

Molecular Weight

736.22 g/mol

InChI Key

LFTTXUFEVNNTHA-OKBOCSEJSA-L

1 2D Structure

Potassium (1R,2S,3R,4R,5S,6S)-2,3,4,5,6-Pentakis(Phosphonooxy)Cyclohexyl Phosphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dipotassium;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate

2.1.2 InChI

InChI=1S/C6H18O24P6.2K/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;/q;2*+1/p-2/t1-,2-,3?,4?,5-,6+;;/m0../s1

2.1.3 InChI Key

LFTTXUFEVNNTHA-OKBOCSEJSA-L

2.1.4 Canonical SMILES

C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.[K+].[K+]

2.1.5 Isomeric SMILES

[C@H]1([C@@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)(O)O)OP(=O)(O)O.[K+].[K+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 129832-03-7

2. Phytic Acid Dipotassium Salt

3. Inositol Hexaphosphoric Acid Dipotassium Salt

4. Phytic Acid Dipotassium

5. Dipotassium;[(2r,3r,5s,6r)-2,3,4,5,6-pentaphosphonooxycyclohexyl] Phosphate

6. Mfcd00133773

7. Fytic Acid Dipotassium Salt

8. Schembl1658128

9. Dtxsid801036038

10. Akos016010223

11. Akos032950052

12. Inositol Polyphosphate Dipotassium Salt

13. Inositol Hexakisphosphate Dipotassium Salt

14. H11344

15. J-521537

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₆K₂O₂₄P₆
Molecular Weight	736.22 g/mol
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	11
Exact Mass	735.7731363 g/mol
Monoisotopic Mass	735.7731363 g/mol
Topological Polar Surface Area	406 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	976
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3