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

Systemtic Name: 8-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(2-hydroxyethylthio)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(2-hydroxyethylthio)-1,3-dimethyl-7-(3-methylbenzyl)xanthine Formula: C17H20N4O3S MolecularWeight: 360.4307

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCCO)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCCO)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C17H20N4O3S/c1-11-5-4-6-12(9-11)10-21-13-14(18-16(21)25-8-7-22)19(2)17(24)20(3)15(13)23/h4-6,9,22H,7-8,10H2,1-3H3