4-[4-(6-oxidanylidene-3H-purin-9-yl)butanoylamino]benzoic acid

Systemtic Name: 4-[4-(6-oxidanylidene-3H-purin-9-yl)butanoylamino]benzoic acid Openeye Name: 4-[4-(6-oxo-3H-purin-9-yl)butanoylamino]benzoic acid CAS Name: 4-[[1-oxo-4-(6-oxo-3H-purin-9-yl)butyl]amino]benzoic acid IUPAC Name: 4-[4-(6-oxo-3H-purin-9-yl)butanoylamino]benzoic acid Traditional Name: 4-[4-(6-keto-3H-purin-9-yl)butanoylamino]benzoic acid Formula: C16H15N5O4 MolecularWeight: 341.3214

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)NC(=O)CCCN2C=NC3=C2NC=NC3=O

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)NC(=O)CCCN2C=NC3=C2NC=NC3=O

InChI

InChI=1S/C16H15N5O4/c22-12(20-11-5-3-10(4-6-11)16(24)25)2-1-7-21-9-19-13-14(21)17-8-18-15(13)23/h3-6,8-9H,1-2,7H2,(H,20,22)(H,24,25)(H,17,18,23)