Phytic acid dimagnesium tetrapotassium salt, ~95%

C6H18KMgO24P6 — CID 71308444

IUPAC—
SMILESO=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.[K].[Mg]
InChIInChI=1S/C6H18O24P6.K.Mg/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);;
InChIKeyFJHDFGCTUYABEE-UHFFFAOYSA-N
MW723.43 g/mol
LogP-3.89
Rot. Bonds12

About Phytic acid dimagnesium tetrapotassium salt, ~95%

Phytic acid dimagnesium tetrapotassium salt, ~95% (PubChem CID 71308444) has the molecular formula C6H18KMgO24P6 and a molecular weight of 723.43 g/mol.

Molecular Properties

Compound NamePhytic acid dimagnesium tetrapotassium salt, ~95%
PubChem CID71308444
Molecular FormulaC6H18KMgO24P6
Molecular Weight723.43 g/mol
Exact Mass722.81
IUPAC Name—
SMILESO=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.[K].[Mg]
InChIInChI=1S/C6H18O24P6.K.Mg/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);;
InChIKeyFJHDFGCTUYABEE-UHFFFAOYSA-N
XLogP-3.89
TPSA400.56 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.43
LogP ≤ 5-3.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
[(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 129040517
[(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate
CID 10907989
(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
[(1S,3R,4R,6R)-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 45479489
dipotassium;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate
CID 22838972
calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate
CID 173169701
dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate
CID 18640740
2-oxabicyclo[1.1.0]butan-4-yl dihydrogen phosphate
CID 118933122
[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379639
[(1S,2S,3S,4R,5S,6S)-2-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3,4,6-triphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53380006

Frequently Asked Questions

What is the IUPAC name of Phytic acid dimagnesium tetrapotassium salt, ~95%?
The IUPAC name of Phytic acid dimagnesium tetrapotassium salt, ~95% (CID 71308444) is not available.
What is the SMILES notation for Phytic acid dimagnesium tetrapotassium salt, ~95%?
The canonical SMILES for Phytic acid dimagnesium tetrapotassium salt, ~95% is O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.[K].[Mg].
What is the InChIKey of Phytic acid dimagnesium tetrapotassium salt, ~95%?
The InChIKey is FJHDFGCTUYABEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H18O24P6.K.Mg/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);;.
What are the key properties of Phytic acid dimagnesium tetrapotassium salt, ~95%?
Phytic acid dimagnesium tetrapotassium salt, ~95% has a molecular weight of 723.43 g/mol, XLogP of -3.89, 12 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Phytic acid dimagnesium tetrapotassium salt, ~95% is sourced from PubChem (CID 71308444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).