TRIPOTASSIUM 4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]-6-[[5-CHLORO-6-METHYL-2-(METHYLSULPHONYL)PYRIMIDIN-4-YL]AMINO]BENZENE-1,3-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90890235

Structure

InChI Key ZPYLDMFMVASTAW-UHFFFAOYSA-K
Smiles [K+].[K+].[K+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC(NC=5N=C(N=C(C5Cl)C)S(=O)(=O)C)=C(C=C4S(=O)(=O)[O-])S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]
InChI
InChI=1/C26H20ClN5O13S4.3K/c1-10-21(27)25(32-26(29-10)46(2,35)36)31-14-7-13(16(47(37,38)39)9-17(14)48(40,41)42)30-15-8-18(49(43,44)45)22(28)20-19(15)23(33)11-5-3-4-6-12(11)24(20)34;;;/h3-9,30H,28H2,1-2H3,(H,29,31,32)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20ClN5O13S4
Molecular Weight 886.83
AlogP -8.17
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 318.97
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 72639-33-9
NORMAN SUSDAT
PubChem 175101
CONTENTS