PENTASODIUM 4-AMINO-3-[[5-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-2-SULPHONATOPHENYL]AZO]-6-[(2,5-DISULPHONATOPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10890030

Structure

InChI Key WWJXUTBQUHLEPS-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC(=CC=C4S(=O)(=O)[O-])NC=5N=C(F)N=C(F)C5Cl)C3N)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-]
InChI
InChI=1/C26H17ClF2N8O16S5.5Na/c27-19-24(28)32-26(29)33-25(19)31-10-1-3-14(55(42,43)44)12(7-10)34-36-21-16(57(48,49)50)5-9-6-17(58(51,52)53)22(23(38)18(9)20(21)30)37-35-13-8-11(54(39,40)41)2-4-15(13)56(45,46)47;;;;;/h1-8,38H,30H2,(H,31,32,33)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H17ClF2N8O16S5
Molecular Weight 1039.81
AlogP -12.9
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 422.73
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 69140-63-2
NORMAN SUSDAT
PubChem 135666599
CONTENTS