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

Systemtic Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(3-oxidanylpropylsulfanyl)purine-2,6-dione Openeye Name: 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(3-hydroxypropylthio)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(3-hydroxypropylthio)-1,3-dimethyl-7-(3-methylbenzyl)xanthine Formula: C18H22N4O3S MolecularWeight: 374.45728

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCCCO)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCCCO)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C18H22N4O3S/c1-12-6-4-7-13(10-12)11-22-14-15(19-17(22)26-9-5-8-23)20(2)18(25)21(3)16(14)24/h4,6-7,10,23H,5,8-9,11H2,1-3H3