3-[(2-azanyl-6-oxidanylidene-3H-purin-9-yl)sulfonyl]benzoic acid

Systemtic Name: 3-[(2-azanyl-6-oxidanylidene-3H-purin-9-yl)sulfonyl]benzoic acid Openeye Name: 3-[(2-amino-6-oxo-3H-purin-9-yl)sulfonyl]benzoic acid CAS Name: 3-[(2-amino-6-oxo-3H-purin-9-yl)sulfonyl]benzoic acid IUPAC Name: 3-[(2-amino-6-oxo-3H-purin-9-yl)sulfonyl]benzoic acid Traditional Name: 3-[(2-amino-6-keto-3H-purin-9-yl)sulfonyl]benzoic acid Formula: C12H9N5O5S MolecularWeight: 335.29536

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)N2C=NC3=C2NC(=NC3=O)N)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)N2C=NC3=C2NC(=NC3=O)N)C(=O)O

InChI

InChI=1S/C12H9N5O5S/c13-12-15-9-8(10(18)16-12)14-5-17(9)23(21,22)7-3-1-2-6(4-7)11(19)20/h1-5H,(H,19,20)(H3,13,15,16,18)