Disodium N-[4-[(4-Amino-9,10-Dihydro-9,10-Dioxo-3-Sulphonato-1-Anthracenyl)Amino]Phenyl]-N-(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)-beta-Alaninate
[CAS# 68957-40-4]

Identification

• Name: Disodium N-[4-[(4-Amino-9,10-Dihydro-9,10-Dioxo-3-Sulphonato-1-Anthracenyl)Amino]Phenyl]-N-(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)-beta-Alaninate
• Synonyms: Disodium 3-[[4-[(4-Amino-9,10-Dioxo-3-Sulfonato-1-Anthryl)Amino]Phenyl]-(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Propanoate; Disodium 3-[[4-[(4-Amino-9,10-Dioxo-3-Sulfonato-1-Anthryl)Amino]Phenyl]-(5-Chloro-2,6-Difluoro-4-Pyrimidinyl)Amino]Propanoate; Disodium 3-[[4-[(4-Amino-9,10-Diketo-3-Sulfonato-1-Anthryl)Amino]Phenyl]-(5-Chloro-2,6-Difluoro-Pyrimidin-4-Yl)Amino]Propionate
• Molecular Formula: C₂₇H₁₆ClF₂N₅Na₂O₇S
• Molecular Weight: 673.94
• CAS Registry Number: 68957-40-4
• EINECS: 273-337-6
• SMILES: C3=C(NC2=CC=C(N(C1=C(Cl)C(=NC(=N1)F)F)CCC([O-])=O)C=C2)C5=C(C(=C3[S]([O-])(=O)=O)N)C(=O)C4=CC=CC=C4C5=O.[Na+].[Na+]
• InChI: 1S/C27H18ClF2N5O7S.2Na/c28-21-25(29)33-27(30)34-26(21)35(10-9-18(36)37)13-7-5-12(6-8-13)32-16-11-17(43(40,41)42)22(31)20-19(16)23(38)14-3-1-2-4-15(14)24(20)39;;/h1-8,11,32H,9-10,31H2,(H,36,37)(H,40,41,42);;/q;2*+1/p-2
• InChIKey: IBGZZMMADFIRMG-UHFFFAOYSA-L