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

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

CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(N2C(C)C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(N2C(C)C)C(=O)N(C(=O)N3C)C

InChI

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