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

Systemtic Name: ethyl 4-[4-(6-oxidanylidene-2-sulfanylidene-3H-purin-9-yl)butanoylamino]benzoate Openeye Name: ethyl 4-[4-(6-oxo-2-thioxo-3H-purin-9-yl)butanoylamino]benzoate CAS Name: 4-[[1-oxo-4-(6-oxo-2-sulfanylidene-3H-purin-9-yl)butyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-(6-oxo-2-sulfanylidene-3H-purin-9-yl)butanoylamino]benzoate Traditional Name: 4-[4-(6-keto-2-thioxo-3H-purin-9-yl)butanoylamino]benzoic acid ethyl ester Formula: C18H19N5O4S MolecularWeight: 401.43956

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)CCCN2C=NC3=C2NC(=S)NC3=O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CCCN2C=NC3=C2NC(=S)NC3=O

InChI

InChI=1S/C18H19N5O4S/c1-2-27-17(26)11-5-7-12(8-6-11)20-13(24)4-3-9-23-10-19-14-15(23)21-18(28)22-16(14)25/h5-8,10H,2-4,9H2,1H3,(H,20,24)(H2,21,22,25,28)