ethyl 4-[[3,7-dimethyl-2,6-bis(oxidanylidene)-8-sulfanylidene-9H-purin-1-yl]methyl]benzoate

Systemtic Name: ethyl 4-[[3,7-dimethyl-2,6-bis(oxidanylidene)-8-sulfanylidene-9H-purin-1-yl]methyl]benzoate Openeye Name: ethyl 4-[(3,7-dimethyl-2,6-dioxo-8-thioxo-9H-purin-1-yl)methyl]benzoate CAS Name: 4-[(3,7-dimethyl-2,6-dioxo-8-sulfanylidene-9H-purin-1-yl)methyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(3,7-dimethyl-2,6-dioxo-8-sulfanylidene-9H-purin-1-yl)methyl]benzoate Traditional Name: 4-[(2,6-diketo-3,7-dimethyl-8-thioxo-9H-purin-1-yl)methyl]benzoic acid ethyl ester Formula: C17H18N4O4S MolecularWeight: 374.41422

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)CN2C(=O)C3=C(NC(=S)N3C)N(C2=O)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)CN2C(=O)C3=C(NC(=S)N3C)N(C2=O)C

InChI

InChI=1S/C17H18N4O4S/c1-4-25-15(23)11-7-5-10(6-8-11)9-21-14(22)12-13(20(3)17(21)24)18-16(26)19(12)2/h5-8H,4,9H2,1-3H3,(H,18,26)