5-[[5-[[4-CHLORO-6-[(3-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHOPHENYL]AZO]-1-ETHYL-1,2-DIHYDRO-6-HYDROXY-4-METHYL-2-OXOPYRIDINE-3-METHANESULPHONIC ACID

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

Structure

InChI Key WKQYCYAFALACBK-UHFFFAOYSA-N
Smiles O=C1C(=C(C(N=NC2=CC(=CC=C2S(=O)(=O)O)NC3=NC(Cl)=NC(=N3)NC4=CC=CC(=C4)S(=O)(=O)O)=C(O)N1CC)C)CS(=O)(=O)O
InChI
InChI=1/C24H23ClN8O11S3/c1-3-33-20(34)16(11-45(36,37)38)12(2)19(21(33)35)32-31-17-10-14(7-8-18(17)47(42,43)44)27-24-29-22(25)28-23(30-24)26-13-5-4-6-15(9-13)46(39,40)41/h4-10,35H,3,11H2,1-2H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,26,27,28,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23ClN8O11S3
Molecular Weight 730.03
AlogP 2.35
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 299.25
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 36508-10-8
NORMAN SUSDAT
CONTENTS