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

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

Isomeric SMILES

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

InChI

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