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

Systemtic Name: ethyl 2-[2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]sulfanylethanoylamino]benzoate Openeye Name: ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propyl-purin-8-yl)sulfanylacetyl]amino]benzoate CAS Name: 2-[[2-[(1,3-dimethyl-2,6-dioxo-7-propyl-8-purinyl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate Traditional Name: 2-[[2-[(2,6-diketo-1,3-dimethyl-7-propyl-purin-8-yl)thio]acetyl]amino]benzoic acid ethyl ester Formula: C21H25N5O5S MolecularWeight: 459.5187

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1SCC(=O)NC3=CC=CC=C3C(=O)OCC)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCCN1C2=C(N=C1SCC(=O)NC3=CC=CC=C3C(=O)OCC)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C21H25N5O5S/c1-5-11-26-16-17(24(3)21(30)25(4)18(16)28)23-20(26)32-12-15(27)22-14-10-8-7-9-13(14)19(29)31-6-2/h7-10H,5-6,11-12H2,1-4H3,(H,22,27)