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

Systemtic Name: 7-[(3-bromophenyl)methyl]-8-[(E)-3-chloranylbut-2-enyl]sulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-8-[(E)-3-chlorobut-2-enyl]sulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-8-[[(E)-3-chlorobut-2-enyl]thio]-3-methylpurine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-8-[(E)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-[[(E)-3-chlorobut-2-enyl]thio]-3-methyl-xanthine Formula: C17H16BrClN4O2S MolecularWeight: 455.75654

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H16BrClN4O2S/c1-10(19)6-7-26-17-20-14-13(15(24)21-16(25)22(14)2)23(17)9-11-4-3-5-12(18)8-11/h3-6,8H,7,9H2,1-2H3,(H,21,24,25)/b10-6+