3-[[4-[7-[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]-5,9-Disulpho-2H-Naphtho[1,2-D]Triazol-2-Yl]-2-Sulphophenyl]Azo]-1,2-Dihydro-6-Hydroxy-2-Oxoisonicotinic Acid, Sodium Salt
[CAS 83400-20-8]

Identification

• Name: 3-[[4-[7-[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]-5,9-Disulpho-2H-Naphtho[1,2-D]Triazol-2-Yl]-2-Sulphophenyl]Azo]-1,2-Dihydro-6-Hydroxy-2-Oxoisonicotinic Acid, Sodium Salt
• Synonyms: Trisodium 2-[4-[(N'z)-N'-(4-Carboxy-2,6-Dioxo-3-Pyridylidene)Hydrazino]-3-Sulfonato-Phenyl]-7-[(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Benzo[G]Benzotriazole-5,9-Disulfonate; Trisodium 2-[4-[(N'z)-N'-(4-Carboxy-2,6-Dioxo-3-Pyridylidene)Hydrazino]-3-Sulfonatophenyl]-7-[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Benzo[G]Benzotriazole-5,9-Disulfonate; Trisodium 2-[4-[(N'z)-N'-(4-Carboxy-2,6-Diketo-3-Pyridylidene)Hydrazino]-3-Sulfonato-Phenyl]-7-[(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Benzo[G]Benzotriazole-5,9-Disulfonate
• Molecular Formula: C₂₆H₁₁ClF₂N₉Na₃O₁₃S₃
• Molecular Weight: 896.02
• CAS Registry Number: 83400-20-8
• EINECS: 280-436-8
• SMILES: C1=C([S]([O-])(=O)=O)C5=C(C2=N[N](N=C12)C4=CC(=C(N\N=C3\C(=CC(=O)NC3=O)C(O)=O)C=C4)[S]([O-])(=O)=O)C(=CC(=C5)NC6=C(Cl)C(=NC(=N6)F)F)[S]([O-])(=O)=O.[Na+].[Na+].[Na+]
• InChI: 1S/C26H14ClF2N9O13S3.3Na/c27-19-22(28)32-26(29)33-23(19)30-8-3-10-14(52(43,44)45)7-13-21(18(10)16(4-8)54(49,50)51)37-38(36-13)9-1-2-12(15(5-9)53(46,47)48)34-35-20-11(25(41)42)6-17(39)31-24(20)40;;;/h1-7,34H,(H,41,42)(H,30,32,33)(H,31,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b35-20-
• InChIKey: ICYDLZXYFUCOSL-UXYSOGGJSA-K