3-methyl-7-phenethyl-8-(phenylsulfanylmethyl)purine-2,6-dione

Systemtic Name: 3-methyl-7-phenethyl-8-(phenylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-methyl-7-phenethyl-8-(phenylsulfanylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-phenethyl-8-[(phenylthio)methyl]purine-2,6-dione IUPAC Name: 3-methyl-7-phenethyl-8-(phenylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-methyl-7-phenethyl-8-[(phenylthio)methyl]xanthine Formula: C21H20N4O2S MolecularWeight: 392.4741

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=CC=C3)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC=CC=C3)CCC4=CC=CC=C4

InChI

InChI=1S/C21H20N4O2S/c1-24-19-18(20(26)23-21(24)27)25(13-12-15-8-4-2-5-9-15)17(22-19)14-28-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,23,26,27)