methyl 3-[2-[(6-azanyl-7H-purin-8-yl)sulfanyl]ethanoylamino]benzoate

Systemtic Name: methyl 3-[2-[(6-azanyl-7H-purin-8-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: methyl 3-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]benzoate CAS Name: 3-[[2-[(6-amino-7H-purin-8-yl)thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 3-[[2-[(6-amino-7H-purin-8-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C15H14N6O3S MolecularWeight: 358.37506

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H14N6O3S/c1-24-14(23)8-3-2-4-9(5-8)19-10(22)6-25-15-20-11-12(16)17-7-18-13(11)21-15/h2-5,7H,6H2,1H3,(H,19,22)(H3,16,17,18,20,21)