2-[3-methyl-2,6-bis(oxidanylidene)-7-(2-phenoxyethyl)purin-8-yl]sulfanylethanoate; piperidin-1-ium

Systemtic Name: 2-[3-methyl-2,6-bis(oxidanylidene)-7-(2-phenoxyethyl)purin-8-yl]sulfanylethanoate; piperidin-1-ium Openeye Name: 2-[3-methyl-2,6-dioxo-7-(2-phenoxyethyl)purin-8-yl]sulfanylacetate; piperidin-1-ium CAS Name: 2-[[3-methyl-2,6-dioxo-7-(2-phenoxyethyl)-8-purinyl]thio]acetate; piperidin-1-ium IUPAC Name: 2-[3-methyl-2,6-dioxo-7-(2-phenoxyethyl)purin-8-yl]sulfanylacetate; piperidin-1-ium Traditional Name: 2-[[2,6-diketo-3-methyl-7-(2-phenoxyethyl)purin-8-yl]thio]acetate; piperidin-1-ium Formula: C21H27N5O5S MolecularWeight: 461.53458

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)[O-])CCOC3=CC=CC=C3.C1CC[NH2+]CC1

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)[O-])CCOC3=CC=CC=C3.C1CC[NH2+]CC1

InChI

InChI=1S/C16H16N4O5S.C5H11N/c1-19-13-12(14(23)18-15(19)24)20(16(17-13)26-9-11(21)22)7-8-25-10-5-3-2-4-6-10;1-2-4-6-5-3-1/h2-6H,7-9H2,1H3,(H,21,22)(H,18,23,24);6H,1-5H2