ethyl 4-[2-(6-oxidanylidene-2-sulfanylidene-3H-purin-9-yl)propanoylamino]benzoate

Systemtic Name: ethyl 4-[2-(6-oxidanylidene-2-sulfanylidene-3H-purin-9-yl)propanoylamino]benzoate Openeye Name: ethyl 4-[2-(6-oxo-2-thioxo-3H-purin-9-yl)propanoylamino]benzoate CAS Name: 4-[[1-oxo-2-(6-oxo-2-sulfanylidene-3H-purin-9-yl)propyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[2-(6-oxo-2-sulfanylidene-3H-purin-9-yl)propanoylamino]benzoate Traditional Name: 4-[2-(6-keto-2-thioxo-3H-purin-9-yl)propanoylamino]benzoic acid ethyl ester Formula: C17H17N5O4S MolecularWeight: 387.41298

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)C(C)N2C=NC3=C2NC(=S)NC3=O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C(C)N2C=NC3=C2NC(=S)NC3=O

InChI

InChI=1S/C17H17N5O4S/c1-3-26-16(25)10-4-6-11(7-5-10)19-14(23)9(2)22-8-18-12-13(22)20-17(27)21-15(12)24/h4-9H,3H2,1-2H3,(H,19,23)(H2,20,21,24,27)