DISODIUM 7-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key HJORILXJGREZJU-UHFFFAOYSA-L
Smiles [Na+].[Na+].Clc4c(Nc2cc3cc(c(N=Nc1ccc(OC)cc1S([O-])(=O)=O)c(O)c3cc2)S([O-])(=O)=O)nc(F)nc4F
InChI
InChI=1/C21H14ClF2N5O8S2.2Na/c1-37-11-3-5-13(14(8-11)38(31,32)33)28-29-17-15(39(34,35)36)7-9-6-10(2-4-12(9)18(17)30)25-20-16(22)19(23)26-21(24)27-20;;/h2-8,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H12ClF2N5Na2O8S2
Molecular Weight 644.96
AlogP -2.04
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 206.39
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 68959-17-1
NORMAN SUSDAT
CONTENTS