methyl 4-[2-(7H-purin-6-ylsulfanyl)ethanoylamino]benzoate

Systemtic Name: methyl 4-[2-(7H-purin-6-ylsulfanyl)ethanoylamino]benzoate Openeye Name: methyl 4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-(7H-purin-6-ylthio)ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoate Traditional Name: 4-[[2-(7H-purin-6-ylthio)acetyl]amino]benzoic acid methyl ester Formula: C15H13N5O3S MolecularWeight: 343.36042

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H13N5O3S/c1-23-15(22)9-2-4-10(5-3-9)20-11(21)6-24-14-12-13(17-7-16-12)18-8-19-14/h2-5,7-8H,6H2,1H3,(H,20,21)(H,16,17,18,19)