1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanyl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanyl-purine-2,6-dione Openeye Name: 8-isopropylsulfanyl-1,3-dimethyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(propan-2-ylthio)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione Traditional Name: 8-(isopropylthio)-1,3-dimethyl-7-(3-methylbenzyl)xanthine Formula: C18H22N4O2S MolecularWeight: 358.45788

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SC(C)C)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SC(C)C)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C18H22N4O2S/c1-11(2)25-17-19-15-14(16(23)21(5)18(24)20(15)4)22(17)10-13-8-6-7-12(3)9-13/h6-9,11H,10H2,1-5H3