5-[(5-CHLORO-2-FLUORO-6-METHYL-4-PYRIMIDINYL)AMINO]-4-HYDROXY-3-[(2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, SODIUM SALT

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

Structure

InChI Key KSZOXQABHMHVSN-BYYHNAKLSA-N
Smiles [Na+].[Na+].[Na+].Cc1nc(F)nc(Nc2cc(cc3C=C(C(=N/Nc4ccccc4[S]([O-])(=O)=O)C(=O)c23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c1Cl
InChI
InChI=1S/C21H15ClFN5O10S3/c1-9-17(22)20(26-21(23)24-9)25-13-8-11(39(30,31)32)6-10-7-15(41(36,37)38)18(19(29)16(10)13)28-27-12-4-2-3-5-14(12)40(33,34)35/h2-8,18H,1H3,(H,24,25,26)(H,30,31,32)(H,33,34,35)(H,36,37,38)/b28-27+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15Cl1F1N5O10S3
Molecular Weight 646.97
AlogP 2.81
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 245.94
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 83400-17-3
NORMAN SUSDAT
CONTENTS