disodium 1-azanyl-4-[[4-[(6-chloranyl-5-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]-3-sulfonato-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate

Systemtic Name: disodium 1-azanyl-4-[[4-[(6-chloranyl-5-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]-3-sulfonato-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate Openeye Name: disodium 1-amino-4-[4-[(6-chloro-5-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]-3-sulfonato-anilino]-9,10-dioxo-anthracene-2-sulfonate CAS Name: disodium 1-amino-4-[4-[(6-chloro-5-methyl-2-methylsulfonyl-4-pyrimidinyl)amino]-3-sulfonatoanilino]-9,10-dioxo-2-anthracenesulfonate IUPAC Name: disodium 1-amino-4-[4-[(6-chloro-5-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-3-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate Traditional Name: disodium 1-amino-4-[4-[(6-chloro-2-mesyl-5-methyl-pyrimidin-4-yl)amino]-3-sulfonato-anilino]-9,10-diketo-anthracene-2-sulfonate Formula: C26H18ClN5Na2O10S3 MolecularWeight: 738.07616

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C(N=C1Cl)S(=O)(=O)C)NC2=C(C=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC1=C(N=C(N=C1Cl)S(=O)(=O)C)NC2=C(C=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C26H20ClN5O10S3.2Na/c1-11-24(27)31-26(43(2,35)36)32-25(11)30-15-8-7-12(9-17(15)44(37,38)39)29-16-10-18(45(40,41)42)21(28)20-19(16)22(33)13-5-3-4-6-14(13)23(20)34;;/h3-10,29H,28H2,1-2H3,(H,30,31,32)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2