5-[[5-CHLORO-6-METHYL-2-(METHYLSULPHONYL)-4-PYRIMIDINYL]AMINO]-4-HYDROXY-3-[(2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, POTASSIUM SODIUM SALT

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

Structure

InChI Key FEZZSMBCKRLWIA-BYYHNAKLSA-N
Smiles [Na+].[K+].[K+].Cc1nc(nc(Nc2cc(cc3C=C(C(=N/Nc4ccccc4[S]([O-])(=O)=O)C(=O)c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c1Cl)[S](C)(=O)=O
InChI
InChI=1S/C22H18ClN5O12S4/c1-10-18(23)21(26-22(24-10)41(2,30)31)25-14-9-12(42(32,33)34)7-11-8-16(44(38,39)40)19(20(29)17(11)14)28-27-13-5-3-4-6-15(13)43(35,36)37/h3-9,19H,1-2H3,(H,24,25,26)(H,32,33,34)(H,35,36,37)(H,38,39,40)/b28-27+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18Cl1N5O12S4
Molecular Weight 706.95
AlogP 2.08
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 280.08
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 72639-36-2
NORMAN SUSDAT
CONTENTS