dimethyl 2-[2-(7H-purin-6-ylsulfanyl)ethanoylamino]benzene-1,4-dicarboxylate

Systemtic Name: dimethyl 2-[2-(7H-purin-6-ylsulfanyl)ethanoylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzene-1,4-dicarboxylate CAS Name: 2-[[1-oxo-2-(7H-purin-6-ylthio)ethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzene-1,4-dicarboxylate Traditional Name: 2-[[2-(7H-purin-6-ylthio)acetyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C17H15N5O5S MolecularWeight: 401.3965

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)CSC2=NC=NC3=C2NC=N3

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)CSC2=NC=NC3=C2NC=N3

InChI

InChI=1S/C17H15N5O5S/c1-26-16(24)9-3-4-10(17(25)27-2)11(5-9)22-12(23)6-28-15-13-14(19-7-18-13)20-8-21-15/h3-5,7-8H,6H2,1-2H3,(H,22,23)(H,18,19,20,21)