2-[2-[(6-azanyl-7H-purin-8-yl)sulfanyl]ethanoylamino]-4,5-dimethoxy-benzoic acid

Systemtic Name: 2-[2-[(6-azanyl-7H-purin-8-yl)sulfanyl]ethanoylamino]-4,5-dimethoxy-benzoic acid Openeye Name: 2-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]-4,5-dimethoxy-benzoic acid CAS Name: 2-[[2-[(6-amino-7H-purin-8-yl)thio]-1-oxoethyl]amino]-4,5-dimethoxybenzoic acid IUPAC Name: 2-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid Traditional Name: 2-[[2-[(6-amino-7H-purin-8-yl)thio]acetyl]amino]-4,5-dimethoxy-benzoic acid Formula: C16H16N6O5S MolecularWeight: 404.40044

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(=O)O)NC(=O)CSC2=NC3=C(N2)C(=NC=N3)N)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(=O)O)NC(=O)CSC2=NC3=C(N2)C(=NC=N3)N)OC

InChI

InChI=1S/C16H16N6O5S/c1-26-9-3-7(15(24)25)8(4-10(9)27-2)20-11(23)5-28-16-21-12-13(17)18-6-19-14(12)22-16/h3-4,6H,5H2,1-2H3,(H,20,23)(H,24,25)(H3,17,18,19,21,22)