8-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethyl-7-octyl-purine-2,6-dione

Systemtic Name: 8-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethyl-7-octyl-purine-2,6-dione Openeye Name: 8-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethyl-7-octyl-purine-2,6-dione CAS Name: 8-[(2,4-dichlorophenyl)methylthio]-1,3-dimethyl-7-octylpurine-2,6-dione IUPAC Name: 8-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethyl-7-octylpurine-2,6-dione Traditional Name: 8-[(2,4-dichlorobenzyl)thio]-1,3-dimethyl-7-octyl-xanthine Formula: C22H28Cl2N4O2S MolecularWeight: 483.45432

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C2=C(N=C1SCC3=C(C=C(C=C3)Cl)Cl)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCCCCCCCN1C2=C(N=C1SCC3=C(C=C(C=C3)Cl)Cl)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C22H28Cl2N4O2S/c1-4-5-6-7-8-9-12-28-18-19(26(2)22(30)27(3)20(18)29)25-21(28)31-14-15-10-11-16(23)13-17(15)24/h10-11,13H,4-9,12,14H2,1-3H3