ethyl 2-[8-(cyanomethylsulfanyl)-1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoate

Systemtic Name: ethyl 2-[8-(cyanomethylsulfanyl)-1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoate Openeye Name: ethyl 2-[8-(cyanomethylsulfanyl)-1,3-dimethyl-2,6-dioxo-purin-7-yl]acetate CAS Name: 2-[8-(cyanomethylthio)-1,3-dimethyl-2,6-dioxo-7-purinyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[8-(cyanomethylsulfanyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate Traditional Name: 2-[8-(cyanomethylthio)-2,6-diketo-1,3-dimethyl-purin-7-yl]acetic acid ethyl ester Formula: C13H15N5O4S MolecularWeight: 337.3543

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN1C2=C(N=C1SCC#N)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCOC(=O)CN1C2=C(N=C1SCC#N)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C13H15N5O4S/c1-4-22-8(19)7-18-9-10(15-12(18)23-6-5-14)16(2)13(21)17(3)11(9)20/h4,6-7H2,1-3H3