3-[[4-[7-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-5,9-DISULPHO-2H-NAPHTHO[1,2-D]TRIAZOL-2-YL]-2-SULPHOPHENYL]AZO]-1,2-DIHYDRO-6-HYDROXY-2-OXOISONICOTINIC ACID, SODIUM SALT

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

Structure

InChI Key GAMQTKASMDKJET-XAHDOWKMSA-N
Smiles [Na+].[Na+].[Na+].OC(=O)C/1=CC(=O)NC(=O)C1=N/Nc2ccc(cc2[S]([O-])(=O)=O)n3nc4cc(c5cc(Nc6nc(F)nc(F)c6Cl)cc(c5c4n3)[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI
InChI=1S/C26H14ClF2N9O13S3/c27-19-22(28)32-26(29)33-23(19)30-8-3-10-14(52(43,44)45)7-13-21(18(10)16(4-8)54(49,50)51)37-38(36-13)9-1-2-12(15(5-9)53(46,47)48)34-35-20-11(25(41)42)6-17(39)31-24(20)40/h1-7,20H,(H,41,42)(H,30,32,33)(H,31,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b35-34+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H14Cl1F2N9O13S3
Molecular Weight 828.95
AlogP 2.16
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 346.54
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 83400-20-8
NORMAN SUSDAT
CONTENTS