3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione Openeye Name: 8-isobutylsulfanyl-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpropylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione Traditional Name: 8-(isobutylthio)-3-methyl-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=C2SCC(C)C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC(C)C)N(C(=O)NC3=O)C

InChI

InChI=1S/C18H22N4O2S/c1-11(2)10-25-18-19-15-14(16(23)20-17(24)21(15)4)22(18)9-13-7-5-6-12(3)8-13/h5-8,11H,9-10H2,1-4H3,(H,20,23,24)