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

Systemtic Name: 2-hydroxyethylazanium; 2-[3-methyl-2,6-bis(oxidanylidene)-7-(2-phenoxyethyl)purin-8-yl]sulfanylethanoate Openeye Name: 2-hydroxyethylammonium; 2-[3-methyl-2,6-dioxo-7-(2-phenoxyethyl)purin-8-yl]sulfanylacetate CAS Name: 2-hydroxyethylammonium; 2-[[3-methyl-2,6-dioxo-7-(2-phenoxyethyl)-8-purinyl]thio]acetate IUPAC Name: 2-hydroxyethylazanium; 2-[3-methyl-2,6-dioxo-7-(2-phenoxyethyl)purin-8-yl]sulfanylacetate Traditional Name: 2-[[2,6-diketo-3-methyl-7-(2-phenoxyethyl)purin-8-yl]thio]acetate; 2-hydroxyethylammonium Formula: C18H23N5O6S MolecularWeight: 437.47012

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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.C(CO)[NH3+]

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)[O-])CCOC3=CC=CC=C3.C(CO)[NH3+]

InChI

InChI=1S/C16H16N4O5S.C2H7NO/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;3-1-2-4/h2-6H,7-9H2,1H3,(H,21,22)(H,18,23,24);4H,1-3H2