methyl 2-[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]ethanoylamino]benzoate

Systemtic Name: methyl 2-[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]ethanoylamino]benzoate Openeye Name: methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate CAS Name: 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetyl]amino]benzoate Traditional Name: 2-[[2-[[2-(2-fluorophenyl)-7H-purin-6-yl]thio]acetyl]amino]benzoic acid methyl ester Formula: C21H16FN5O3S MolecularWeight: 437.446843

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)CSC2=NC(=NC3=C2NC=N3)C4=CC=CC=C4F

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)CSC2=NC(=NC3=C2NC=N3)C4=CC=CC=C4F

InChI

InChI=1S/C21H16FN5O3S/c1-30-21(29)13-7-3-5-9-15(13)25-16(28)10-31-20-17-19(24-11-23-17)26-18(27-20)12-6-2-4-8-14(12)22/h2-9,11H,10H2,1H3,(H,25,28)(H,23,24,26,27)