tripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate

C16H18K3Na4O24P — CID 174349967

IUPACtripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])C(O)C(O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=P([O-])([O-])[O-].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C6H8O7.C4H6O6.3K.4Na.H3O4P/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;;;;;;;;1-5(2,3)4/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);;;;;;;;(H3,1,2,3,4)/q;;;7*+1;/p-7
InChIKeyBXGHFEWUOTZBNZ-UHFFFAOYSA-G
MW834.52 g/mol
LogP-33.76
Rot. Bonds13

About tripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate

tripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate (PubChem CID 174349967) has the molecular formula C16H18K3Na4O24P and a molecular weight of 834.52 g/mol. Its IUPAC name is tripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate.

Molecular Properties

Compound Nametripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate
PubChem CID174349967
Molecular FormulaC16H18K3Na4O24P
Molecular Weight834.52 g/mol
Exact Mass833.84
IUPAC Nametripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])C(O)C(O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=P([O-])([O-])[O-].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C6H8O7.C4H6O6.3K.4Na.H3O4P/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;;;;;;;;1-5(2,3)4/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);;;;;;;;(H3,1,2,3,4)/q;;;7*+1;/p-7
InChIKeyBXGHFEWUOTZBNZ-UHFFFAOYSA-G
XLogP-33.76
TPSA476.89 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.52
LogP ≤ 5-33.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate
CID 174420793
disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate
CID 172695414
dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate
CID 174594443
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347
trizinc;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173326194
trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate
CID 140592938
potassium;sodium;azane;2-(carboxymethyl)-2-hydroxybutanedioate
CID 174712440
trisodium;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphate
CID 22561562
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399
azane;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173214936

Frequently Asked Questions

What is the IUPAC name of tripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate?
The IUPAC name of tripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate (CID 174349967) is tripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate.
What is the SMILES notation for tripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate?
The canonical SMILES for tripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])C(O)C(O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=P([O-])([O-])[O-].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate?
The InChIKey is BXGHFEWUOTZBNZ-UHFFFAOYSA-G. The full InChI is InChI=1S/2C6H8O7.C4H6O6.3K.4Na.H3O4P/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;;;;;;;;1-5(2,3)4/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);;;;;;;;(H3,1,2,3,4)/q;;;7*+1;/p-7.
What are the key properties of tripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate?
tripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate has a molecular weight of 834.52 g/mol, XLogP of -33.76, 13 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4-trihydroxy-4-oxobutanoate;phosphate is sourced from PubChem (CID 174349967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).