7-[(Z)-3-chloranylbut-2-enyl]-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione

Systemtic Name: 7-[(Z)-3-chloranylbut-2-enyl]-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Openeye Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(p-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[(4-methylphenyl)methylthio]purine-2,6-dione IUPAC Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[(4-methylbenzyl)thio]xanthine Formula: C18H19ClN4O2S MolecularWeight: 390.88706

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CSC2=NC3=C(N2CC=C(C)Cl)C(=O)NC(=O)N3C

Isomeric SMILES

CC1=CC=C(C=C1)CSC2=NC3=C(N2C/C=C(/C)\Cl)C(=O)NC(=O)N3C

InChI

InChI=1S/C18H19ClN4O2S/c1-11-4-6-13(7-5-11)10-26-18-20-15-14(23(18)9-8-12(2)19)16(24)21-17(25)22(15)3/h4-8H,9-10H2,1-3H3,(H,21,24,25)/b12-8-