2-[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylethanoate; morpholin-4-ium

Systemtic Name: 2-[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylethanoate; morpholin-4-ium Openeye Name: 2-(3-methyl-2,6-dioxo-7-phenethyl-purin-8-yl)sulfanylacetate; morpholin-4-ium CAS Name: 2-[(3-methyl-2,6-dioxo-7-phenethyl-8-purinyl)thio]acetate; morpholin-4-ium IUPAC Name: 2-(3-methyl-2,6-dioxo-7-phenethylpurin-8-yl)sulfanylacetate; morpholin-4-ium Traditional Name: 2-[(2,6-diketo-3-methyl-7-phenethyl-purin-8-yl)thio]acetate; morpholin-4-ium Formula: C20H25N5O5S MolecularWeight: 447.508

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)[O-])CCC3=CC=CC=C3.C1COCC[NH2+]1

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)[O-])CCC3=CC=CC=C3.C1COCC[NH2+]1

InChI

InChI=1S/C16H16N4O4S.C4H9NO/c1-19-13-12(14(23)18-15(19)24)20(16(17-13)25-9-11(21)22)8-7-10-5-3-2-4-6-10;1-3-6-4-2-5-1/h2-6H,7-9H2,1H3,(H,21,22)(H,18,23,24);5H,1-4H2