2-Anthracenesulfonic acid, 1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-5-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, disodium salt

84100-75-4

CAS Name

2-Anthracenesulfonic acid, 1-amino-4-[[2-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-4-methyl-5-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)

Molecular Formula

C₂₆H₁₈ClF₂N₅O₈S₂.2Na

Other Names and Identifiers

InChI

InChI=1S/C26H18ClF2N5O8S2.2Na/c1-10-6-11(9-31-25-20(27)24(28)33-26(29)34-25)14(7-16(10)43(37,38)39)32-15-8-17(44(40,41)42)21(30)19-18(15)22(35)12-4-2-3-5-13(12)23(19)36;;/h2-8,32H,9,30H2,1H3,(H,31,33,34)(H,37,38,39)(H,40,41,42);;

InChIKey

InChIKey=ITCOPIXTTJWCGW-UHFFFAOYSA-N

SMILES

N(C1=C2C(C(=O)C=3C(C2=O)=CC=CC3)=C(N)C(S(=O)(=O)O)=C1)C4=C(CNC=5C(Cl)=C(F)N=C(F)N5)C=C(C)C(S(=O)(=O)O)=C4.[Na]

Canonical SMILES

[Na].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC=4C=C(C(=CC4CNC=5N=C(F)N=C(F)C5Cl)C)S(=O)(=O)O)=C13)S(=O)(=O)O

Other Names for this Substance