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

Systemtic Name: methyl 4-[2-[7-ethyl-1,3-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoylamino]benzoate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C19H21N5O5S MolecularWeight: 431.46554

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H21N5O5S/c1-5-24-14-15(22(2)19(28)23(3)16(14)26)21-18(24)30-10-13(25)20-12-8-6-11(7-9-12)17(27)29-4/h6-9H,5,10H2,1-4H3,(H,20,25)