3-(2-methyl-3-methylsulfanyl-phenyl)-1-(phenylmethyl)-7H-purine-2,6-dione

Systemtic Name: 3-(2-methyl-3-methylsulfanyl-phenyl)-1-(phenylmethyl)-7H-purine-2,6-dione Openeye Name: 1-benzyl-3-(2-methyl-3-methylsulfanyl-phenyl)-7H-purine-2,6-dione CAS Name: 3-[2-methyl-3-(methylthio)phenyl]-1-(phenylmethyl)-7H-purine-2,6-dione IUPAC Name: 1-benzyl-3-(2-methyl-3-methylsulfanylphenyl)-7H-purine-2,6-dione Traditional Name: 1-benzyl-3-[2-methyl-3-(methylthio)phenyl]-7H-purine-2,6-quinone Formula: C20H18N4O2S MolecularWeight: 378.44752

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1SC)N2C3=C(C(=O)N(C2=O)CC4=CC=CC=C4)NC=N3

Isomeric SMILES

CC1=C(C=CC=C1SC)N2C3=C(C(=O)N(C2=O)CC4=CC=CC=C4)NC=N3

InChI

InChI=1S/C20H18N4O2S/c1-13-15(9-6-10-16(13)27-2)24-18-17(21-12-22-18)19(25)23(20(24)26)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,21,22)