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

Systemtic Name: azepan-1-ium; 2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanylethanoate Openeye Name: azepan-1-ium; 2-(7-benzyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanylacetate CAS Name: azepan-1-ium; 2-[[3-methyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]thio]acetate IUPAC Name: azepan-1-ium; 2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate Traditional Name: azepan-1-ium; 2-[(7-benzyl-2,6-diketo-3-methyl-purin-8-yl)thio]acetate Formula: C21H27N5O4S MolecularWeight: 445.53518

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)[O-])CC3=CC=CC=C3.C1CCC[NH2+]CC1

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)[O-])CC3=CC=CC=C3.C1CCC[NH2+]CC1

InChI

InChI=1S/C15H14N4O4S.C6H13N/c1-18-12-11(13(22)17-14(18)23)19(7-9-5-3-2-4-6-9)15(16-12)24-8-10(20)21;1-2-4-6-7-5-3-1/h2-6H,7-8H2,1H3,(H,20,21)(H,17,22,23);7H,1-6H2