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

Systemtic Name: methyl 2-[3-methyl-2,6-bis(oxidanylidene)-7-(3-phenoxypropyl)purin-8-yl]sulfanylethanoate Openeye Name: methyl 2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylacetate CAS Name: 2-[[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)-8-purinyl]thio]acetic acid methyl ester IUPAC Name: methyl 2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylacetate Traditional Name: 2-[[2,6-diketo-3-methyl-7-(3-phenoxypropyl)purin-8-yl]thio]acetic acid methyl ester Formula: C18H20N4O5S MolecularWeight: 404.4402

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)OC)CCCOC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)OC)CCCOC3=CC=CC=C3

InChI

InChI=1S/C18H20N4O5S/c1-21-15-14(16(24)20-17(21)25)22(18(19-15)28-11-13(23)26-2)9-6-10-27-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3,(H,20,24,25)