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

Systemtic Name: 8-(3-chloranylbut-2-enylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(3-chlorobut-2-enylsulfanyl)-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(3-chlorobut-2-enylthio)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(3-chlorobut-2-enylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(3-chlorobut-2-enylthio)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C18H19ClN4O2S MolecularWeight: 390.88706

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H19ClN4O2S/c1-11-5-4-6-13(9-11)10-23-14-15(22(3)17(25)21-16(14)24)20-18(23)26-8-7-12(2)19/h4-7,9H,8,10H2,1-3H3,(H,21,24,25)