methyl 3-[2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-propan-2-yl-purin-8-yl]sulfanylethanoylamino]benzoate

Systemtic Name: methyl 3-[2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-propan-2-yl-purin-8-yl]sulfanylethanoylamino]benzoate Openeye Name: methyl 3-[[2-(7-isopropyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)sulfanylacetyl]amino]benzoate CAS Name: 3-[[2-[(1,3-dimethyl-2,6-dioxo-7-propan-2-yl-8-purinyl)thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetyl]amino]benzoate Traditional Name: 3-[[2-[(7-isopropyl-2,6-diketo-1,3-dimethyl-purin-8-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C20H23N5O5S MolecularWeight: 445.49212

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C2=C(N=C1SCC(=O)NC3=CC=CC(=C3)C(=O)OC)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CC(C)N1C2=C(N=C1SCC(=O)NC3=CC=CC(=C3)C(=O)OC)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C20H23N5O5S/c1-11(2)25-15-16(23(3)20(29)24(4)17(15)27)22-19(25)31-10-14(26)21-13-8-6-7-12(9-13)18(28)30-5/h6-9,11H,10H2,1-5H3,(H,21,26)