ethyl 4-[2-(7H-purin-6-ylsulfanyl)propanoylamino]benzoate

Systemtic Name: ethyl 4-[2-(7H-purin-6-ylsulfanyl)propanoylamino]benzoate Openeye Name: ethyl 4-[2-(7H-purin-6-ylsulfanyl)propanoylamino]benzoate CAS Name: 4-[[1-oxo-2-(7H-purin-6-ylthio)propyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[2-(7H-purin-6-ylsulfanyl)propanoylamino]benzoate Traditional Name: 4-[2-(7H-purin-6-ylthio)propanoylamino]benzoic acid ethyl ester Formula: C17H17N5O3S MolecularWeight: 371.41358

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)C(C)SC2=NC=NC3=C2NC=N3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C(C)SC2=NC=NC3=C2NC=N3

InChI

InChI=1S/C17H17N5O3S/c1-3-25-17(24)11-4-6-12(7-5-11)22-15(23)10(2)26-16-13-14(19-8-18-13)20-9-21-16/h4-10H,3H2,1-2H3,(H,22,23)(H,18,19,20,21)