sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate

C12H23NaO18 — CID 173301811

IUPACsodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
SMILESO.O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/2C6H8O7.Na.4H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;4*1H2/q;;+1;;;;/p-1
InChIKeyFTDKNXYTNABRFA-UHFFFAOYSA-M
MW478.29 g/mol
LogP-10.13
Rot. Bonds10

About sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate

sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate (PubChem CID 173301811) has the molecular formula C12H23NaO18 and a molecular weight of 478.29 g/mol. Its IUPAC name is sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate.

Molecular Properties

Compound Namesodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
PubChem CID173301811
Molecular FormulaC12H23NaO18
Molecular Weight478.29 g/mol
Exact Mass478.08
IUPAC Namesodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
SMILESO.O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/2C6H8O7.Na.4H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;4*1H2/q;;+1;;;;/p-1
InChIKeyFTDKNXYTNABRFA-UHFFFAOYSA-M
XLogP-10.13
TPSA393.09 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.29
LogP ≤ 5-10.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
CID 159592438
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399
trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate
CID 140592938
diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
CID 176896152
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate
CID 157407600
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347

Frequently Asked Questions

What is the IUPAC name of sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate?
The IUPAC name of sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate (CID 173301811) is sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate.
What is the SMILES notation for sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate?
The canonical SMILES for sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate is O.O.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate?
The InChIKey is FTDKNXYTNABRFA-UHFFFAOYSA-M. The full InChI is InChI=1S/2C6H8O7.Na.4H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;4*1H2/q;;+1;;;;/p-1.
What are the key properties of sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate?
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate has a molecular weight of 478.29 g/mol, XLogP of -10.13, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate is sourced from PubChem (CID 173301811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).