8-but-3-en-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-but-3-en-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 3-methyl-8-(1-methylallylsulfanyl)-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-(but-3-en-2-ylthio)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-but-3-en-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 3-methyl-8-(1-methylallylthio)-7-(4-methylbenzyl)xanthine Formula: C18H20N4O2S MolecularWeight: 356.442

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SC(C)C=C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SC(C)C=C)N(C(=O)NC3=O)C

InChI

InChI=1S/C18H20N4O2S/c1-5-12(3)25-18-19-15-14(16(23)20-17(24)21(15)4)22(18)10-13-8-6-11(2)7-9-13/h5-9,12H,1,10H2,2-4H3,(H,20,23,24)