DISODIUM 2-[[5-CARBAMOYL-1-ETHYL-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-3-PYRIDYL]AZO]-4-[[4-[(2-CHLORO-5-SULPHONATOPHENYL)AMINO]-6-FLUORO-1,3,5-TRIAZIN-2-YL]AMINO]BENZENESULPHONATE

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

Structure

InChI Key PNWNICPUDRQZQK-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(N)C=1C(=O)N(C(O)=C(N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(F)=NC(=N3)NC4=CC(=CC=C4Cl)S(=O)(=O)[O-])C1C)CC
InChI
InChI=1/C24H21ClFN9O9S2.2Na/c1-3-35-20(37)17(19(27)36)10(2)18(21(35)38)34-33-15-8-11(4-7-16(15)46(42,43)44)28-23-30-22(26)31-24(32-23)29-14-9-12(45(39,40)41)5-6-13(14)25;;/h4-9,38H,3H2,1-2H3,(H2,27,36)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21ClFN9O9S2
Molecular Weight 741.02
AlogP -4.84
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 294.62
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 75268-65-4
NORMAN SUSDAT
CONTENTS