5-(Benzoylamino)-3-[[5-[[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Methyl]-1-Sulfo-2-Naphthalenyl]Azo]-4-Hydroxy-2,7-Naphthalenedisulfonic Acid Trisodium Salt
[CAS# 72894-29-2]

Identification

• Name: 5-(Benzoylamino)-3-[[5-[[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Methyl]-1-Sulfo-2-Naphthalenyl]Azo]-4-Hydroxy-2,7-Naphthalenedisulfonic Acid Trisodium Salt
• Synonyms: Trisodium (3Z)-5-(Benzoylamino)-3-[[5-[[(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Methyl]-1-Sulfonato-2-Naphthyl]Hydrazono]-4-Oxo-Naphthalene-2,7-Disulfonate; Trisodium (3Z)-3-[[5-[[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Methyl]-1-Sulfonato-2-Naphthyl]Hydrazono]-4-Oxo-5-[(Oxo-Phenylmethyl)Amino]Naphthalene-2,7-Disulfonate; Trisodium (3Z)-5-(Benzoylamino)-3-[[5-[[(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Methyl]-1-Sulfonato-2-Naphthyl]Hydrazono]-4-Keto-Naphthalene-2,7-Disulfonate
• Molecular Formula: C₃₂H₁₈ClF₂N₆Na₃O₁₁S₃
• Molecular Weight: 901.13
• CAS Registry Number: 72894-29-2
• SMILES: C1=CC(=C([S]([O-])(=O)=O)C2=CC=CC(=C12)CNC3=C(Cl)C(=NC(=N3)F)F)N\N=C6/C(=CC4=C(C(=CC(=C4)[S]([O-])(=O)=O)NC(=O)C5=CC=CC=C5)C6=O)[S]([O-])(=O)=O.[Na+].[Na+].[Na+]
• InChI: 1S/C32H21ClF2N6O11S3.3Na/c33-25-29(34)38-32(35)39-30(25)36-14-16-7-4-8-20-19(16)9-10-21(28(20)55(50,51)52)40-41-26-23(54(47,48)49)12-17-11-18(53(44,45)46)13-22(24(17)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: XQMCPZDVWKPQRG-JVNZOHJBSA-K