TRISODIUM 7-[[2-[(AMINOCARBONYL)AMINO]-4-[[4-FLUORO-6-[(2-METHYLPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50889822

Structure

InChI Key DERXBASKAWGGIR-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(N)NC1=CC(=CC=C1N=NC=2C=C3C(C=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])NC4=NC(F)=NC(=N4)NC=5C=CC=CC5C
InChI
InChI=1/C27H22FN9O10S3.3Na/c1-13-4-2-3-5-18(13)32-27-34-24(28)33-26(35-27)30-15-6-7-19(20(10-15)31-25(29)38)36-37-21-12-17-14(9-23(21)50(45,46)47)8-16(48(39,40)41)11-22(17)49(42,43)44;;;/h2-12H,1H3,(H3,29,31,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,30,32,33,34,35);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H22FN9O10S3
Molecular Weight 813.01
AlogP -7.01
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 321.62
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 63817-39-0
NORMAN SUSDAT
PubChem 114306
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