trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate

C6H12Na3O13P — CID 140592938

IUPACtrisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate
SMILESO.O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=P([O-])([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.3Na.H3O4P.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-5(2,3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;(H3,1,2,3,4);2*1H2/q;3*+1;;;/p-3
InChIKeyLMRFYBBZYVFSRA-UHFFFAOYSA-K
MW392.09 g/mol
LogP-15.41
Rot. Bonds5

About trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate

trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate (PubChem CID 140592938) has the molecular formula C6H12Na3O13P and a molecular weight of 392.09 g/mol. Its IUPAC name is trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate.

Molecular Properties

Compound Nametrisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate
PubChem CID140592938
Molecular FormulaC6H12Na3O13P
Molecular Weight392.09 g/mol
Exact Mass391.97
IUPAC Nametrisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate
SMILESO.O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=P([O-])([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.3Na.H3O4P.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-5(2,3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;(H3,1,2,3,4);2*1H2/q;3*+1;;;/p-3
InChIKeyLMRFYBBZYVFSRA-UHFFFAOYSA-K
XLogP-15.41
TPSA281.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.09
LogP ≤ 5-15.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate
CID 174594443
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate
CID 173345229
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
trisodium;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphate
CID 22561562
disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175196892
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
disodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid;heptahydrate
CID 173298458

Frequently Asked Questions

What is the IUPAC name of trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate?
The IUPAC name of trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate (CID 140592938) is trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate.
What is the SMILES notation for trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate?
The canonical SMILES for trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate is O.O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=P([O-])([O-])O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate?
The InChIKey is LMRFYBBZYVFSRA-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.3Na.H3O4P.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-5(2,3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;(H3,1,2,3,4);2*1H2/q;3*+1;;;/p-3.
What are the key properties of trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate?
trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate has a molecular weight of 392.09 g/mol, XLogP of -15.41, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate is sourced from PubChem (CID 140592938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).