ethyl 4-[2-[7-ethyl-1,3-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoylamino]benzoate

Systemtic Name: ethyl 4-[2-[7-ethyl-1,3-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoylamino]benzoate Openeye Name: ethyl 4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)sulfanylacetyl]amino]benzoate CAS Name: 4-[[2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-8-purinyl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate Traditional Name: 4-[[2-[(7-ethyl-2,6-diketo-1,3-dimethyl-purin-8-yl)thio]acetyl]amino]benzoic acid ethyl ester Formula: C20H23N5O5S MolecularWeight: 445.49212

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)C(=O)OCC)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCN1C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)C(=O)OCC)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C20H23N5O5S/c1-5-25-15-16(23(3)20(29)24(4)17(15)27)22-19(25)31-11-14(26)21-13-9-7-12(8-10-13)18(28)30-6-2/h7-10H,5-6,11H2,1-4H3,(H,21,26)