3,7-dimethyl-1-[3-[(3-methylphenyl)methylsulfanyl]propyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-[(3-methylphenyl)methylsulfanyl]propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-(m-tolylmethylsulfanyl)propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(3-methylphenyl)methylthio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[(3-methylphenyl)methylsulfanyl]propyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[(3-methylbenzyl)thio]propyl]xanthine Formula: C18H22N4O2S MolecularWeight: 358.45788

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CSCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CSCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

InChI

InChI=1S/C18H22N4O2S/c1-13-6-4-7-14(10-13)11-25-9-5-8-22-17(23)15-16(19-12-20(15)2)21(3)18(22)24/h4,6-7,10,12H,5,8-9,11H2,1-3H3