TRISODIUM 7-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-2-[4-[(HEXAHYDRO-2,4,6-TRIOXOPYRIMIDIN-5-YL)AZO]-3-SULPHONATOPHENYL]-2H-NAPHTHO[1,2-D]TRIAZOLE-5,9-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00890009

Structure

InChI Key APTYIBHTLARFEV-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1NC(=O)C(N=NC2=CC=C(C=C2S(=O)(=O)[O-])N3N=C4C=C(C=5C=C(C=C(C5C4=N3)S(=O)(=O)[O-])NC=6N=C(F)N=C(F)C6Cl)S(=O)(=O)[O-])C(=O)N1
InChI
InChI=1/C24H13ClF2N10O12S3.3Na/c25-16-19(26)29-23(27)30-20(16)28-7-3-9-12(50(41,42)43)6-11-17(15(9)14(4-7)52(47,48)49)36-37(35-11)8-1-2-10(13(5-8)51(44,45)46)33-34-18-21(38)31-24(40)32-22(18)39;;;/h1-6,18H,(H,28,29,30)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,31,32,38,39,40);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H13ClF2N10O12S3
Molecular Weight 867.9
AlogP -9.03
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 350.32
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 68957-39-1
NORMAN SUSDAT
PubChem 166065
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