4-(BENZOYLAMINO)-6-[[5-[[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]METHYL]-1-SULPHO-2-NAPHTHYL]AZO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONIC ACID, LITHIUM SODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key NNTRAFORADHSFJ-CDJCAARLSA-N
Smiles [Li+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc(NC(=O)c2ccccc2)c3C(=O)C(=N/Nc4ccc5c(CNc6nc(F)nc(F)c6Cl)cccc5c4[S]([O-])(=O)=O)/C(=Cc13)[S]([O-])(=O)=O
InChI
InChI=1S/C32H21ClF2N6O11S3/c33-25-29(34)38-32(35)39-30(25)36-14-16-7-4-8-18-17(16)9-10-21(28(18)55(50,51)52)40-41-26-23(54(47,48)49)13-19-22(53(44,45)46)12-11-20(24(19)27(26)42)37-31(43)15-5-2-1-3-6-15/h1-13,26H,14H2,(H,37,43)(H,36,38,39)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b41-40+

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H21Cl1F2N6O11S3
Molecular Weight 834.01
AlogP 5.3
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 278.53
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 83400-11-7
NORMAN SUSDAT
CONTENTS