Tetrasodium (3Z)-5-[[3-[(5-Chloro-2,6-Difluoropyrimidin-4-Yl)Amino]Benzoyl]Amino]-3-[(2,5-Disulfonatophenyl)Hydrazinylidene]-4-Oxonaphthalene-2,7-Disulfonate
[CAS# 72139-13-0]

Identification

• Name: Tetrasodium (3Z)-5-[[3-[(5-Chloro-2,6-Difluoropyrimidin-4-Yl)Amino]Benzoyl]Amino]-3-[(2,5-Disulfonatophenyl)Hydrazinylidene]-4-Oxonaphthalene-2,7-Disulfonate
• Synonyms: Tetrasodium (3Z)-5-[[3-[(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Benzoyl]Amino]-3-[(2,5-Disulfonatophenyl)Hydrazono]-4-Oxo-Naphthalene-2,7-Disulfonate; Tetrasodium (3Z)-5-[[[3-[(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Phenyl]-Oxomethyl]Amino]-3-[(2,5-Disulfonatophenyl)Hydrazono]-4-Oxonaphthalene-2,7-Disulfonate; Tetrasodium (3Z)-5-[[3-[(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Benzoyl]Amino]-3-[(2,5-Disulfonatophenyl)Hydrazono]-4-Keto-Naphthalene-2,7-Disulfonate
• Molecular Formula: C₂₇H₁₃ClF₂N₆Na₄O₁₄S₄
• Molecular Weight: 939.08
• CAS Registry Number: 72139-13-0
• EINECS: 276-369-9
• SMILES: C3=C([S]([O-])(=O)=O)C=C(NC(=O)C1=CC(=CC=C1)NC2=C(Cl)C(=NC(=N2)F)F)C5=C3C=C([S]([O-])(=O)=O)\C(=N/NC4=C([S]([O-])(=O)=O)C=CC(=C4)[S]([O-])(=O)=O)C5=O.[Na+].[Na+].[Na+].[Na+]
• InChI: 1S/C27H17ClF2N6O14S4.4Na/c28-21-24(29)33-27(30)34-25(21)31-13-3-1-2-11(6-13)26(38)32-17-10-15(52(42,43)44)7-12-8-19(54(48,49)50)22(23(37)20(12)17)36-35-16-9-14(51(39,40)41)4-5-18(16)53(45,46)47;;;;/h1-10,35H,(H,32,38)(H,31,33,34)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4/b36-22+
• InChIKey: ZRFJQZPDYCNOBD-UCAUDWHFSA-J