ethyl 3-[2-(7H-purin-6-ylsulfanyl)ethanoylamino]benzoate

Systemtic Name: ethyl 3-[2-(7H-purin-6-ylsulfanyl)ethanoylamino]benzoate Openeye Name: ethyl 3-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoate CAS Name: 3-[[1-oxo-2-(7H-purin-6-ylthio)ethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoate Traditional Name: 3-[[2-(7H-purin-6-ylthio)acetyl]amino]benzoic acid ethyl ester Formula: C16H15N5O3S MolecularWeight: 357.387

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NC=NC3=C2NC=N3

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NC=NC3=C2NC=N3

InChI

InChI=1S/C16H15N5O3S/c1-2-24-16(23)10-4-3-5-11(6-10)21-12(22)7-25-15-13-14(18-8-17-13)19-9-20-15/h3-6,8-9H,2,7H2,1H3,(H,21,22)(H,17,18,19,20)