2-[3-[(6-azanyl-7H-purin-8-yl)sulfanyl]-2-oxidanylidene-propoxy]benzoic acid

Systemtic Name: 2-[3-[(6-azanyl-7H-purin-8-yl)sulfanyl]-2-oxidanylidene-propoxy]benzoic acid Openeye Name: 2-[3-[(6-amino-7H-purin-8-yl)sulfanyl]-2-oxo-propoxy]benzoic acid CAS Name: 2-[3-[(6-amino-7H-purin-8-yl)thio]-2-oxopropoxy]benzoic acid IUPAC Name: 2-[3-[(6-amino-7H-purin-8-yl)sulfanyl]-2-oxopropoxy]benzoic acid Traditional Name: 2-[3-[(6-amino-7H-purin-8-yl)thio]-2-keto-propoxy]benzoic acid Formula: C15H13N5O4S MolecularWeight: 359.35982

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)O)OCC(=O)CSC2=NC3=C(N2)C(=NC=N3)N

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)O)OCC(=O)CSC2=NC3=C(N2)C(=NC=N3)N

InChI

InChI=1S/C15H13N5O4S/c16-12-11-13(18-7-17-12)20-15(19-11)25-6-8(21)5-24-10-4-2-1-3-9(10)14(22)23/h1-4,7H,5-6H2,(H,22,23)(H3,16,17,18,19,20)