magnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate

C4H5MgNaO14S2Zn — CID 172720398

IUPACmagnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate
SMILESO=C([O-])C(O)C(O)C(=O)O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Mg+2].[Na+].[Zn+2]
InChIInChI=1S/C4H6O6.Mg.Na.2H2O4S.Zn/c5-1(3(7)8)2(6)4(9)10;;;2*1-5(2,3)4;/h1-2,5-6H,(H,7,8)(H,9,10);;;2*(H2,1,2,3,4);/q;+2;+1;;;+2/p-5
InChIKeyGKXJVRPAQUKCHP-UHFFFAOYSA-I
MW453.89 g/mol
LogP-9.51
Rot. Bonds3

About magnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate

magnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate (PubChem CID 172720398) has the molecular formula C4H5MgNaO14S2Zn and a molecular weight of 453.89 g/mol. Its IUPAC name is magnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate.

Molecular Properties

Compound Namemagnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate
PubChem CID172720398
Molecular FormulaC4H5MgNaO14S2Zn
Molecular Weight453.89 g/mol
Exact Mass451.82
IUPAC Namemagnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate
SMILESO=C([O-])C(O)C(O)C(=O)O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Mg+2].[Na+].[Zn+2]
InChIInChI=1S/C4H6O6.Mg.Na.2H2O4S.Zn/c5-1(3(7)8)2(6)4(9)10;;;2*1-5(2,3)4;/h1-2,5-6H,(H,7,8)(H,9,10);;;2*(H2,1,2,3,4);/q;+2;+1;;;+2/p-5
InChIKeyGKXJVRPAQUKCHP-UHFFFAOYSA-I
XLogP-9.51
TPSA278.41 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.89
LogP ≤ 5-9.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

dicalcium;2,3-dihydroxybutanedioate;sulfate
CID 175489646
2,3-dihydroxybutanedioate;iron(6+);disulfate
CID 172847338
(2S,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 24755569
sodium;oxobismuthanylium;bis(2,3,4-trihydroxy-4-oxobutanoate)
CID 158452904
chromium(3+);tris(2,3,4-trihydroxy-4-oxobutanoate)
CID 173015328
azanium 2,3,4-trihydroxy-4-oxobutanoate
CID 6432315
magnesium;disodium;2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
CID 6452716
potassium;azane;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 102600774
CID 6378487
CID 6378487
methylazanium;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 139045346
sodium;2,3-dihydroxybutanedioic acid;hydrogen carbonate;hydrate
CID 162037080
sodium;2,3-dihydroxybutanedioate;nickel(2+)
CID 159221608

Frequently Asked Questions

What is the IUPAC name of magnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate?
The IUPAC name of magnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate (CID 172720398) is magnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate.
What is the SMILES notation for magnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate?
The canonical SMILES for magnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate is O=C([O-])C(O)C(O)C(=O)O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Mg+2].[Na+].[Zn+2].
What is the InChIKey of magnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate?
The InChIKey is GKXJVRPAQUKCHP-UHFFFAOYSA-I. The full InChI is InChI=1S/C4H6O6.Mg.Na.2H2O4S.Zn/c5-1(3(7)8)2(6)4(9)10;;;2*1-5(2,3)4;/h1-2,5-6H,(H,7,8)(H,9,10);;;2*(H2,1,2,3,4);/q;+2;+1;;;+2/p-5.
What are the key properties of magnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate?
magnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate has a molecular weight of 453.89 g/mol, XLogP of -9.51, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate is sourced from PubChem (CID 172720398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).