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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CSC1=NC2=C(N1CC#N)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCOC(=O)CSC1=NC2=C(N1CC#N)C(=O)N(C(=O)N2C)C

InChI

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