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

Systemtic Name: 2-[1-(2-hydroxyethyl)-3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanylethanoate Openeye Name: 2-[7-benzyl-1-(2-hydroxyethyl)-3-methyl-2,6-dioxo-purin-8-yl]sulfanylacetate CAS Name: 2-[[1-(2-hydroxyethyl)-3-methyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]thio]acetate IUPAC Name: 2-[7-benzyl-1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate Traditional Name: 2-[[7-benzyl-1-(2-hydroxyethyl)-2,6-diketo-3-methyl-purin-8-yl]thio]acetate Formula: C17H17N4O5S- MolecularWeight: 389.40568

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CCO)N(C(=N2)SCC(=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CCO)N(C(=N2)SCC(=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C17H18N4O5S/c1-19-14-13(15(25)20(7-8-22)17(19)26)21(9-11-5-3-2-4-6-11)16(18-14)27-10-12(23)24/h2-6,22H,7-10H2,1H3,(H,23,24)/p-1