TRISODIUM 7-[[4-[[4-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]PHENYL]AZO]-5-METHOXY-2-METHYLPHENYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONATE

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

Structure

InChI Key IVGYQZLICVKXEQ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C(=CC(N=NC=3C=C(OC)C(N=NC4=CC=C(C=C4)NC=5N=C(F)N=C(F)C5Cl)=CC3C)=CC2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]
InChI
InChI=1/C28H20ClF2N7O10S3.3Na/c1-13-7-21(38-35-15-5-3-14(4-6-15)32-27-25(29)26(30)33-28(31)34-27)22(48-2)12-20(13)37-36-16-8-18-19(23(9-16)50(42,43)44)10-17(49(39,40)41)11-24(18)51(45,46)47;;;/h3-12H,1-2H3,(H,32,33,34)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H20ClF2N7O10S3
Molecular Weight 848.95
AlogP -2.82
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 268.08
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 80573-11-1
NORMAN SUSDAT
PubChem 11970669
CONTENTS