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

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

Structure

InChI Key HSTJDCWUQJTBNV-XYCGZJHESA-N
Smiles [Na+].[Na+].[K+].[K+].[K+].Cc1nc(nc(Nc2ccc(c(c2)N=Nc3c(N)c4C(=O)C(=N/Nc5cc(ccc5[S]([O-])(=O)=O)[S]([O-])(=O)=O)/C(=Cc4cc3[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c1Cl)[S](C)(=O)=O
InChI
InChI=1S/C28H23ClN8O18S6/c1-11-22(29)27(33-28(31-11)56(2,39)40)32-13-3-5-17(58(44,45)46)15(9-13)34-36-24-19(60(50,51)52)7-12-8-20(61(53,54)55)25(26(38)21(12)23(24)30)37-35-16-10-14(57(41,42)43)4-6-18(16)59(47,48)49/h3-10,25H,30H2,1-2H3,(H,31,32,33)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b36-34?,37-35+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H23Cl1N8O18S6
Molecular Weight 985.91
AlogP 2.57
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 11.0
Polar Surface Area 439.56
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 72828-72-9
NORMAN SUSDAT
CONTENTS