4-[(6-azanyl-7H-purin-8-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 4-[(6-azanyl-7H-purin-8-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[(6-amino-7H-purin-8-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[(6-amino-7H-purin-8-yl)thio]methyl]benzoic acid IUPAC Name: 4-[(6-amino-7H-purin-8-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(6-amino-7H-purin-8-yl)thio]methyl]benzoic acid Formula: C13H11N5O2S MolecularWeight: 301.32374

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC2=NC3=C(N2)C(=NC=N3)N)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CSC2=NC3=C(N2)C(=NC=N3)N)C(=O)O

InChI

InChI=1S/C13H11N5O2S/c14-10-9-11(16-6-15-10)18-13(17-9)21-5-7-1-3-8(4-2-7)12(19)20/h1-4,6H,5H2,(H,19,20)(H3,14,15,16,17,18)