1,3-dimethyl-7-(phenylmethyl)-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(phenylmethyl)-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-(3-pyridylmethylsulfanyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-(phenylmethyl)-8-(3-pyridinylmethylthio)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-(3-pyridylmethylthio)xanthine Formula: C20H19N5O2S MolecularWeight: 393.46216

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CN=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CN=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C20H19N5O2S/c1-23-17-16(18(26)24(2)20(23)27)25(12-14-7-4-3-5-8-14)19(22-17)28-13-15-9-6-10-21-11-15/h3-11H,12-13H2,1-2H3