4-[[5-[[5-CHLORO-6-METHYL-2-(METHYLSULPHONYL)-4-PYRIMIDINYL]AMINO]-2-SULPHOPHENYL]AZO]-4,5-DIHYDRO-1-(2-METHYL-4-SULPHOPHENYL)-5-OXO-1H-PYRAZOLE-3-CARBOXYLIC ACID, SODIUM SALT

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

Structure

InChI Key APHVVPPDBAKWTE-UHFFFAOYSA-N
Smiles [Na+].[Na+].[Na+].Cc1cc(ccc1N2N=C(C(N=Nc3cc(Nc4nc(nc(C)c4Cl)[S](C)(=O)=O)ccc3[S]([O-])(=O)=O)C2=O)C([O-])=O)[S]([O-])(=O)=O
InChI
InChI=1S/C23H20ClN7O11S3/c1-10-8-13(44(37,38)39)5-6-15(10)31-21(32)18(19(30-31)22(33)34)29-28-14-9-12(4-7-16(14)45(40,41)42)26-20-17(24)11(2)25-23(27-20)43(3,35)36/h4-9,18H,1-3H3,(H,33,34)(H,25,26,27)(H,37,38,39)(H,40,41,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H20Cl1N7O11S3
Molecular Weight 701.01
AlogP 1.75
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 278.61
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 72639-25-9
NORMAN SUSDAT
CONTENTS