trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate

C18H21Na3O21 — CID 173236305

IUPACtrisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate
SMILESO.O.O=C([O-])CC(O)(CC(=O)OC(=O)CC(O)(CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H20O19.3Na.2H2O/c19-7(20)1-16(33,13(27)28)3-9(23)36-11(25)5-18(35,15(31)32)6-12(26)37-10(24)4-17(34,14(29)30)2-8(21)22;;;;;/h33-35H,1-6H2,(H,19,20)(H,21,22)(H,27,28)(H,29,30)(H,31,32);;;;2*1H2/q;3*+1;;/p-3
InChIKeyINVYZTNFMWNFAS-UHFFFAOYSA-K
MW642.32 g/mol
LogP-18.56
Rot. Bonds15

About trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate

trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate (PubChem CID 173236305) has the molecular formula C18H21Na3O21 and a molecular weight of 642.32 g/mol. Its IUPAC name is trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate.

Molecular Properties

Compound Nametrisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate
PubChem CID173236305
Molecular FormulaC18H21Na3O21
Molecular Weight642.32 g/mol
Exact Mass642.03
IUPAC Nametrisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate
SMILESO.O.O=C([O-])CC(O)(CC(=O)OC(=O)CC(O)(CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H20O19.3Na.2H2O/c19-7(20)1-16(33,13(27)28)3-9(23)36-11(25)5-18(35,15(31)32)6-12(26)37-10(24)4-17(34,14(29)30)2-8(21)22;;;;;/h33-35H,1-6H2,(H,19,20)(H,21,22)(H,27,28)(H,29,30)(H,31,32);;;;2*1H2/q;3*+1;;/p-3
InChIKeyINVYZTNFMWNFAS-UHFFFAOYSA-K
XLogP-18.56
TPSA405.42 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.32
LogP ≤ 5-18.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
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
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
CID 159592438
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

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate?
The IUPAC name of trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate (CID 173236305) is trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate.
What is the SMILES notation for trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate?
The canonical SMILES for trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate is O.O.O=C([O-])CC(O)(CC(=O)OC(=O)CC(O)(CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate?
The InChIKey is INVYZTNFMWNFAS-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H20O19.3Na.2H2O/c19-7(20)1-16(33,13(27)28)3-9(23)36-11(25)5-18(35,15(31)32)6-12(26)37-10(24)4-17(34,14(29)30)2-8(21)22;;;;;/h33-35H,1-6H2,(H,19,20)(H,21,22)(H,27,28)(H,29,30)(H,31,32);;;;2*1H2/q;3*+1;;/p-3.
What are the key properties of trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate?
trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate has a molecular weight of 642.32 g/mol, XLogP of -18.56, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate is sourced from PubChem (CID 173236305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).