dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate

C6H10K4Mg2O24P6 — CID 18640740

IUPACdimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate
SMILESO=P([O-])([O-])O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)([O-])[O-].[K+].[K+].[K+].[K+].[Mg+2].[Mg+2]
InChIInChI=1S/C6H18O24P6.4K.2Mg/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;4*+1;2*+2/p-8/t1-,2-,3-,4+,5-,6-;;;;;;
InChIKeyADOLKGRZUDVLPU-BQYPOXACSA-F
MW856.97 g/mol
LogP-20.93
Rot. Bonds12

About dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate

dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate (PubChem CID 18640740) has the molecular formula C6H10K4Mg2O24P6 and a molecular weight of 856.97 g/mol. Its IUPAC name is dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate.

Molecular Properties

Compound Namedimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate
PubChem CID18640740
Molecular FormulaC6H10K4Mg2O24P6
Molecular Weight856.97 g/mol
Exact Mass855.62
IUPAC Namedimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate
SMILESO=P([O-])([O-])O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)([O-])[O-].[K+].[K+].[K+].[K+].[Mg+2].[Mg+2]
InChIInChI=1S/C6H18O24P6.4K.2Mg/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;4*+1;2*+2/p-8/t1-,2-,3-,4+,5-,6-;;;;;;
InChIKeyADOLKGRZUDVLPU-BQYPOXACSA-F
XLogP-20.93
TPSA423.20 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.97
LogP ≤ 5-20.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

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
tetrasodium;(2,5-dihydroxy-3-phosphonatooxy-4,6-diphosphonooxycyclohexyl) phosphate
CID 172873502
CID 126963567
CID 126963567
nonasodium;[2,3,4-tris[[hydroxy(oxido)phosphoryl]oxy]-5,6-diphosphonatooxycyclohexyl] phosphate
CID 23609
dodecasodium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate;hydrate
CID 56845531
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
CID 3048317
copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
CID 154586091
Phytic acid dimagnesium tetrapotassium salt, ~95%
CID 71308444
[(1S,2R,3S,4R,5R,6R)-2,5-bis[[hydroxy(oxido)phosphoryl]oxy]-4-[hydroxy(oxo)phosphaniumyl]oxy-3,6-diphosphonooxycyclohexyl] phosphate
CID 58130190
octasodium;[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 101193236

Frequently Asked Questions

What is the IUPAC name of dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate?
The IUPAC name of dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate (CID 18640740) is dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate.
What is the SMILES notation for dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate?
The canonical SMILES for dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate is O=P([O-])([O-])O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)([O-])[O-].[K+].[K+].[K+].[K+].[Mg+2].[Mg+2].
What is the InChIKey of dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate?
The InChIKey is ADOLKGRZUDVLPU-BQYPOXACSA-F. The full InChI is InChI=1S/C6H18O24P6.4K.2Mg/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;4*+1;2*+2/p-8/t1-,2-,3-,4+,5-,6-;;;;;;.
What are the key properties of dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate?
dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate has a molecular weight of 856.97 g/mol, XLogP of -20.93, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate is sourced from PubChem (CID 18640740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).