trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate

C24H35Na3O31 — CID 173324118

IUPACtrisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
SMILESO.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=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+].[Na+].[Na+]
InChIInChI=1S/4C6H8O7.3Na.3H2O/c4*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;/h4*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;3*1H2/q;;;;3*+1;;;/p-3
InChIKeyOWANCOVKEIYWJF-UHFFFAOYSA-K
MW888.48 g/mol
LogP-20.46
Rot. Bonds20

About trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate

trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate (PubChem CID 173324118) has the molecular formula C24H35Na3O31 and a molecular weight of 888.48 g/mol. Its IUPAC name is trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate.

Molecular Properties

Compound Nametrisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
PubChem CID173324118
Molecular FormulaC24H35Na3O31
Molecular Weight888.48 g/mol
Exact Mass888.09
IUPAC Nametrisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
SMILESO.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=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+].[Na+].[Na+]
InChIInChI=1S/4C6H8O7.3Na.3H2O/c4*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;/h4*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;3*1H2/q;;;;3*+1;;;/p-3
InChIKeyOWANCOVKEIYWJF-UHFFFAOYSA-K
XLogP-20.46
TPSA631.51 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.48
LogP ≤ 5-20.46
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

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Related Compounds

trizinc;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173326194
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate
CID 157407600
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate
CID 173236305
sodium;2-(carboxymethyl)-2-hydroxybutanedioate;copper(1+)
CID 139596389
tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
CID 173170506
potassium;sodium;azane;2-(carboxymethyl)-2-hydroxybutanedioate
CID 174712440
magnesium 2-(carboxymethyl)-2-hydroxybutanedioate
CID 91886505
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064

Frequently Asked Questions

What is the IUPAC name of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate?
The IUPAC name of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate (CID 173324118) is trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate.
What is the SMILES notation for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate?
The canonical SMILES for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate is 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.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate?
The InChIKey is OWANCOVKEIYWJF-UHFFFAOYSA-K. The full InChI is InChI=1S/4C6H8O7.3Na.3H2O/c4*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;/h4*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;3*1H2/q;;;;3*+1;;;/p-3.
What are the key properties of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate?
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate has a molecular weight of 888.48 g/mol, XLogP of -20.46, 20 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate is sourced from PubChem (CID 173324118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).