methyl 4-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-propan-2-yl-purin-8-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-propan-2-yl-purin-8-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[(7-isopropyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)sulfanylmethyl]benzoate CAS Name: 4-[[(1,3-dimethyl-2,6-dioxo-7-propan-2-yl-8-purinyl)thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(7-isopropyl-2,6-diketo-1,3-dimethyl-purin-8-yl)thio]methyl]benzoic acid methyl ester Formula: C19H22N4O4S MolecularWeight: 402.46738

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C2=C(N=C1SCC3=CC=C(C=C3)C(=O)OC)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CC(C)N1C2=C(N=C1SCC3=CC=C(C=C3)C(=O)OC)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C19H22N4O4S/c1-11(2)23-14-15(21(3)19(26)22(4)16(14)24)20-18(23)28-10-12-6-8-13(9-7-12)17(25)27-5/h6-9,11H,10H2,1-5H3