methyl 4-[[9-(4-methoxycarbonylphenyl)-6-methyl-8-sulfanylidene-7H-purin-2-yl]amino]benzoate

Systemtic Name: methyl 4-[[9-(4-methoxycarbonylphenyl)-6-methyl-8-sulfanylidene-7H-purin-2-yl]amino]benzoate Openeye Name: methyl 4-[[9-(4-methoxycarbonylphenyl)-6-methyl-8-thioxo-7H-purin-2-yl]amino]benzoate CAS Name: 4-[[9-(4-methoxycarbonylphenyl)-6-methyl-8-sulfanylidene-7H-purin-2-yl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[9-(4-methoxycarbonylphenyl)-6-methyl-8-sulfanylidene-7H-purin-2-yl]amino]benzoate Traditional Name: 4-[[9-(4-carbomethoxyphenyl)-6-methyl-8-thioxo-7H-purin-2-yl]amino]benzoic acid methyl ester Formula: C22H19N5O4S MolecularWeight: 449.48236

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=NC(=N1)NC3=CC=C(C=C3)C(=O)OC)N(C(=S)N2)C4=CC=C(C=C4)C(=O)OC

Isomeric SMILES

CC1=C2C(=NC(=N1)NC3=CC=C(C=C3)C(=O)OC)N(C(=S)N2)C4=CC=C(C=C4)C(=O)OC

InChI

InChI=1S/C22H19N5O4S/c1-12-17-18(26-21(23-12)24-15-8-4-13(5-9-15)19(28)30-2)27(22(32)25-17)16-10-6-14(7-11-16)20(29)31-3/h4-11H,1-3H3,(H,25,32)(H,23,24,26)