2-oxidanyl-4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid

Systemtic Name: 2-oxidanyl-4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid Openeye Name: 2-hydroxy-4-[5-(6-thioxo-3H-purin-9-yl)pentanoylamino]benzoic acid CAS Name: 2-hydroxy-4-[[1-oxo-5-(6-sulfanylidene-3H-purin-9-yl)pentyl]amino]benzoic acid IUPAC Name: 2-hydroxy-4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid Traditional Name: 2-hydroxy-4-[5-(6-thioxo-3H-purin-9-yl)pentanoylamino]benzoic acid Formula: C17H17N5O4S MolecularWeight: 387.41298

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=O)CCCCN2C=NC3=C2NC=NC3=S)O)C(=O)O

Isomeric SMILES

C1=CC(=C(C=C1NC(=O)CCCCN2C=NC3=C2NC=NC3=S)O)C(=O)O

InChI

InChI=1S/C17H17N5O4S/c23-12-7-10(4-5-11(12)17(25)26)21-13(24)3-1-2-6-22-9-20-14-15(22)18-8-19-16(14)27/h4-5,7-9,23H,1-3,6H2,(H,21,24)(H,25,26)(H,18,19,27)