calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one)

C24H39CaMgN3O24Zn+6 — CID 167659307

IUPACcalcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one)
SMILESNCC(=O)O.NCC(=O)O.NCC(=O)O.O=C1OC(C(O)CO)C(O)=C1O.O=C1OC(C(O)CO)C(O)=C1O.O=C1OC(C(O)CO)C(O)=C1O.[Ca+2].[Mg+2].[Zn+2]
InChIInChI=1S/3C6H8O6.3C2H5NO2.Ca.Mg.Zn/c3*7-1-2(8)5-3(9)4(10)6(11)12-5;3*3-1-2(4)5;;;/h3*2,5,7-10H,1H2;3*1,3H2,(H,4,5);;;/q;;;;;;3*+2
InChIKeyGAUYWLYWEMFNSN-UHFFFAOYSA-N
MW883.35 g/mol
LogP-7.90
Rot. Bonds9

About calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one)

calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one) (PubChem CID 167659307) has the molecular formula C24H39CaMgN3O24Zn+6 and a molecular weight of 883.35 g/mol. Its IUPAC name is calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one).

Molecular Properties

Compound Namecalcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one)
PubChem CID167659307
Molecular FormulaC24H39CaMgN3O24Zn+6
Molecular Weight883.35 g/mol
Exact Mass881.07
IUPAC Namecalcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one)
SMILESNCC(=O)O.NCC(=O)O.NCC(=O)O.O=C1OC(C(O)CO)C(O)=C1O.O=C1OC(C(O)CO)C(O)=C1O.O=C1OC(C(O)CO)C(O)=C1O.[Ca+2].[Mg+2].[Zn+2]
InChIInChI=1S/3C6H8O6.3C2H5NO2.Ca.Mg.Zn/c3*7-1-2(8)5-3(9)4(10)6(11)12-5;3*3-1-2(4)5;;;/h3*2,5,7-10H,1H2;3*1,3H2,(H,4,5);;;/q;;;;;;3*+2
InChIKeyGAUYWLYWEMFNSN-UHFFFAOYSA-N
XLogP-7.90
TPSA511.62 Ų
H-Bond Donors18
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.35
LogP ≤ 5-7.90
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one)?
The IUPAC name of calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one) (CID 167659307) is calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one).
What is the SMILES notation for calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one)?
The canonical SMILES for calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one) is NCC(=O)O.NCC(=O)O.NCC(=O)O.O=C1OC(C(O)CO)C(O)=C1O.O=C1OC(C(O)CO)C(O)=C1O.O=C1OC(C(O)CO)C(O)=C1O.[Ca+2].[Mg+2].[Zn+2].
What is the InChIKey of calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one)?
The InChIKey is GAUYWLYWEMFNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H8O6.3C2H5NO2.Ca.Mg.Zn/c3*7-1-2(8)5-3(9)4(10)6(11)12-5;3*3-1-2(4)5;;;/h3*2,5,7-10H,1H2;3*1,3H2,(H,4,5);;;/q;;;;;;3*+2.
What are the key properties of calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one)?
calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one) has a molecular weight of 883.35 g/mol, XLogP of -7.90, 9 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one) is sourced from PubChem (CID 167659307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).