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

Systemtic Name: methyl 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(3-phenylpropyl)purin-8-yl]sulfanylethanoate Openeye Name: methyl 2-[1,3-dimethyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylacetate CAS Name: 2-[[1,3-dimethyl-2,6-dioxo-7-(3-phenylpropyl)-8-purinyl]thio]acetic acid methyl ester IUPAC Name: methyl 2-[1,3-dimethyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylacetate Traditional Name: 2-[[2,6-diketo-1,3-dimethyl-7-(3-phenylpropyl)purin-8-yl]thio]acetic acid methyl ester Formula: C19H22N4O4S MolecularWeight: 402.46738

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)OC)CCCC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)OC)CCCC3=CC=CC=C3

InChI

InChI=1S/C19H22N4O4S/c1-21-16-15(17(25)22(2)19(21)26)23(18(20-16)28-12-14(24)27-3)11-7-10-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3