2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(pyridin-4-ylmethyl)purin-8-yl]sulfanylethanoic acid

Systemtic Name: 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(pyridin-4-ylmethyl)purin-8-yl]sulfanylethanoic acid Openeye Name: 2-[1,3-dimethyl-2,6-dioxo-7-(4-pyridylmethyl)purin-8-yl]sulfanylacetic acid CAS Name: 2-[[1,3-dimethyl-2,6-dioxo-7-(pyridin-4-ylmethyl)-8-purinyl]thio]acetic acid IUPAC Name: 2-[1,3-dimethyl-2,6-dioxo-7-(pyridin-4-ylmethyl)purin-8-yl]sulfanylacetic acid Traditional Name: 2-[[2,6-diketo-1,3-dimethyl-7-(4-pyridylmethyl)purin-8-yl]thio]acetic acid Formula: C15H15N5O4S MolecularWeight: 361.3757

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)O)CC3=CC=NC=C3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)O)CC3=CC=NC=C3

InChI

InChI=1S/C15H15N5O4S/c1-18-12-11(13(23)19(2)15(18)24)20(7-9-3-5-16-6-4-9)14(17-12)25-8-10(21)22/h3-6H,7-8H2,1-2H3,(H,21,22)