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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2WPR32U0CP
EPA CompTox DTXSID2020183

Structure

InChI Key GLYGUVLXVFKNKD-HEDYODHQSA-N
Smiles [Na+].[Na+].[Na+].[Na+].CC(=O)Nc1ccc(c2C=C(/C(=N/Nc3ccc(N=Nc4ccc(cc4)[S]([O-])(=O)=O)c5ccc(cc35)[S]([O-])(=O)=O)C(=O)c12)[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI
InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,32H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4/b31-30?,33-27-;;;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H21N5O14S4
Molecular Weight 866.92
AlogP -9.71
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 327.57
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 2519-30-4
NORMAN SUSDAT
FDA SRS 2WPR32U0CP
ChemSpider 5290260.0
CONTENTS