TETRAPOTASSIUM SODIUM BIS[6-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-4-HYDROXY-3-[(2-HYDROXY-5-NITRO-3-SULPHOPHENYL)AZO]NAPHTHALENE-2-SULPHONATO(4-)]COBALTATE(5-)

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key ZWRZGESVAXJWHF-UHFFFAOYSA-N
Smiles [Na+].[K+].[K+].[K+].[K+].[Co+3].[O-]c1c2cc(Nc3nc(F)nc(F)c3Cl)ccc2cc(c1N=Nc4cc(cc(c4[O-])[S]([O-])(=O)=O)[N+]([O-])=O)[S]([O-])(=O)=O.[O-]c5c6cc(Nc7nc(F)nc(F)c7Cl)ccc6cc(c5N=Nc8cc(cc(c8[O-])[S]([O-])(=O)=O)[N+]([O-])=O)[S]([O-])(=O)=O
InChI
InChI=1S/C20H11ClF2N6O10S2/c21-14-18(22)25-20(23)26-19(14)24-8-2-1-7-3-12(40(34,35)36)15(16(30)10(7)4-8)28-27-11-5-9(29(32)33)6-13(17(11)31)41(37,38)39/h1-6,30-31H,(H,24,25,26)(H,34,35,36)(H,37,38,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H11Cl1F2N6O10S2
Molecular Weight 631.96
AlogP 3.96
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 258.1
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 74196-12-6
NORMAN SUSDAT
CONTENTS