8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-octadecyl-purine-2,6-dione

Systemtic Name: 8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-octadecyl-purine-2,6-dione Openeye Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-octadecyl-purine-2,6-dione CAS Name: 8-[[4-(5-chloro-2-methylphenyl)-1-piperazinyl]methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione IUPAC Name: 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione Traditional Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazino]methyl]-1,3-dimethyl-7-stearyl-xanthine Formula: C37H59ClN6O2 MolecularWeight: 655.35636

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C4=C(C=CC(=C4)Cl)C

Isomeric SMILES

CCCCCCCCCCCCCCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C4=C(C=CC(=C4)Cl)C

InChI

InChI=1S/C37H59ClN6O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-44-33(39-35-34(44)36(45)41(4)37(46)40(35)3)29-42-24-26-43(27-25-42)32-28-31(38)22-21-30(32)2/h21-22,28H,5-20,23-27,29H2,1-4H3