1,3,9-trimethyl-8-[(3-methylphenyl)methylsulfanyl]purine-2,6-dione

Systemtic Name: 1,3,9-trimethyl-8-[(3-methylphenyl)methylsulfanyl]purine-2,6-dione Openeye Name: 1,3,9-trimethyl-8-(m-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 1,3,9-trimethyl-8-[(3-methylphenyl)methylthio]purine-2,6-dione IUPAC Name: 1,3,9-trimethyl-8-[(3-methylphenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 1,3,9-trimethyl-8-[(3-methylbenzyl)thio]xanthine Formula: C16H18N4O2S MolecularWeight: 330.40472

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CSC2=NC3=C(N2C)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CSC2=NC3=C(N2C)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C16H18N4O2S/c1-10-6-5-7-11(8-10)9-23-15-17-12-13(18(15)2)19(3)16(22)20(4)14(12)21/h5-8H,9H2,1-4H3