4-(Benzoylamino)-6-[[5-[[ (5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Methyl ]-1-Sulfo-2-Naphthalenyl]Azo]-5-Hydroxy-1,7-Naphthalenedisulfonic Acid Trisodium Salt
[CAS# 73019-06-4]

Identification

• Name: 4-(Benzoylamino)-6-[[5-[[ (5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Methyl ]-1-Sulfo-2-Naphthalenyl]Azo]-5-Hydroxy-1,7-Naphthalenedisulfonic Acid Trisodium Salt
• Synonyms: Trisodium (6Z)-4-(Benzoylamino)-6-[[5-[[(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Methyl]-1-Sulfonato-2-Naphthyl]Hydrazono]-5-Oxo-Naphthalene-1,7-Disulfonate; Trisodium (6Z)-6-[[5-[[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Methyl]-1-Sulfonato-2-Naphthyl]Hydrazono]-5-Oxo-4-[(Oxo-Phenylmethyl)Amino]Naphthalene-1,7-Disulfonate; Trisodium (6Z)-4-(Benzoylamino)-6-[[5-[[(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Methyl]-1-Sulfonato-2-Naphthyl]Hydrazono]-5-Keto-Naphthalene-1,7-Disulfonate
• Molecular Formula: C₃₂H₁₈ClF₂N₆Na₃O₁₁S₃
• Molecular Weight: 901.13
• CAS Registry Number: 73019-06-4
• SMILES: C1=CC(=C([S]([O-])(=O)=O)C2=CC=CC(=C12)CNC3=C(Cl)C(=NC(=N3)F)F)N\N=C5/C(=CC4=C([S]([O-])(=O)=O)C=CC(=C4C5=O)NC(=O)C6=CC=CC=C6)[S]([O-])(=O)=O.[Na+].[Na+].[Na+]
• InChI: 1S/C32H21ClF2N6O11S3.3Na/c33-25-29(34)38-32(35)39-30(25)36-14-16-7-4-8-18-17(16)9-10-21(28(18)55(50,51)52)40-41-26-23(54(47,48)49)13-19-22(53(44,45)46)12-11-20(24(19)27(26)42)37-31(43)15-5-2-1-3-6-15;;;/h1-13,40H,14H2,(H,37,43)(H,36,38,39)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;/q;3*+1/p-3/b41-26+
• InChIKey: BOFHEKJVRRZCOW-JVNZOHJBSA-K