ethyl 4-[2-[(9-methyl-6-oxidanylidene-3H-purin-8-yl)sulfanyl]ethanoylamino]benzoate

Systemtic Name: ethyl 4-[2-[(9-methyl-6-oxidanylidene-3H-purin-8-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: ethyl 4-[[2-[(9-methyl-6-oxo-3H-purin-8-yl)sulfanyl]acetyl]amino]benzoate CAS Name: 4-[[2-[(9-methyl-6-oxo-3H-purin-8-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-[(9-methyl-6-oxo-3H-purin-8-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 4-[[2-[(6-keto-9-methyl-3H-purin-8-yl)thio]acetyl]amino]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)CSC2=NC3=C(N2C)NC=NC3=O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(N2C)NC=NC3=O

InChI

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