ZW0

6-[[4-[(6-carboxypyridin-2-yl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid

Created: 2023-07-05
Last modified:  2024-07-10

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count0
Bond Count69
Aromatic Bond Count12
2D diagram of ZW0
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Chemical Component Summary

Name6-[[4-[(6-carboxypyridin-2-yl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)6-[[4-[(6-carboxypyridin-2-yl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
FormulaC23 H31 N5 O7 S
Molecular Weight521.587
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC(=O)c1cccc(CN2CCN(CCC[S](O)(=O)=O)CCN(CC2)Cc3cccc(n3)C(O)=O)n1
SMILESOpenEye OEToolkits2.0.7c1cc(nc(c1)C(=O)O)CN2CCN(CCN(CC2)Cc3cccc(n3)C(=O)O)CCCS(=O)(=O)O
Canonical SMILESCACTVS3.385 OC(=O)c1cccc(CN2CCN(CCC[S](O)(=O)=O)CCN(CC2)Cc3cccc(n3)C(O)=O)n1
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(nc(c1)C(=O)O)CN2CCN(CCN(CC2)Cc3cccc(n3)C(=O)O)CCCS(=O)(=O)O
InChIInChI1.06 InChI=1S/C23H31N5O7S/c29-22(30)20-6-1-4-18(24-20)16-27-11-9-26(8-3-15-36(33,34)35)10-12-28(14-13-27)17-19-5-2-7-21(25-19)23(31)32/h1-2,4-7H,3,8-17H2,(H,29,30)(H,31,32)(H,33,34,35)
InChIKeyInChI1.06 YYZIWWSBAADROW-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171715926