8-[(E)-3-chloranylbut-2-enyl]sulfanyl-7-[(4-chlorophenyl)methyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-[(E)-3-chloranylbut-2-enyl]sulfanyl-7-[(4-chlorophenyl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-[(E)-3-chlorobut-2-enyl]sulfanyl-7-[(4-chlorophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-[[(E)-3-chlorobut-2-enyl]thio]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-[(E)-3-chlorobut-2-enyl]sulfanyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 7-(4-chlorobenzyl)-8-[[(E)-3-chlorobut-2-enyl]thio]-3-methyl-xanthine Formula: C17H16Cl2N4O2S MolecularWeight: 411.30554

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C)Cl

Isomeric SMILES

C/C(=C\CSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C)/Cl

InChI

InChI=1S/C17H16Cl2N4O2S/c1-10(18)7-8-26-17-20-14-13(15(24)21-16(25)22(14)2)23(17)9-11-3-5-12(19)6-4-11/h3-7H,8-9H2,1-2H3,(H,21,24,25)/b10-7+