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

Systemtic Name: 4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid Openeye Name: 4-[5-(6-thioxo-3H-purin-9-yl)pentanoylamino]benzoic acid CAS Name: 4-[[1-oxo-5-(6-sulfanylidene-3H-purin-9-yl)pentyl]amino]benzoic acid IUPAC Name: 4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid Traditional Name: 4-[5-(6-thioxo-3H-purin-9-yl)pentanoylamino]benzoic acid Formula: C17H17N5O3S MolecularWeight: 371.41358

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)NC(=O)CCCCN2C=NC3=C2NC=NC3=S

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)NC(=O)CCCCN2C=NC3=C2NC=NC3=S

InChI

InChI=1S/C17H17N5O3S/c23-13(21-12-6-4-11(5-7-12)17(24)25)3-1-2-8-22-10-20-14-15(22)18-9-19-16(14)26/h4-7,9-10H,1-3,8H2,(H,21,23)(H,24,25)(H,18,19,26)