3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(2-oxidanylidenepropylsulfanyl)purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(2-oxidanylidenepropylsulfanyl)purine-2,6-dione Openeye Name: 8-acetonylsulfanyl-3,7-dimethyl-1-(p-tolylmethyl)purine-2,6-dione CAS Name: 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(2-oxopropylthio)purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(2-oxopropylsulfanyl)purine-2,6-dione Traditional Name: 8-(acetonylthio)-3,7-dimethyl-1-(4-methylbenzyl)xanthine Formula: C18H20N4O3S MolecularWeight: 372.4414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)SCC(=O)C)N(C2=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)SCC(=O)C)N(C2=O)C

InChI

InChI=1S/C18H20N4O3S/c1-11-5-7-13(8-6-11)9-22-16(24)14-15(21(4)18(22)25)19-17(20(14)3)26-10-12(2)23/h5-8H,9-10H2,1-4H3