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

Systemtic Name: 8-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-nonyl-purine-2,6-dione Openeye Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-nonyl-purine-2,6-dione CAS Name: 8-[[4-(5-chloro-2-methylphenyl)-1-piperazinyl]methyl]-1,3-dimethyl-7-nonylpurine-2,6-dione IUPAC Name: 8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-nonylpurine-2,6-dione Traditional Name: 8-[[4-(5-chloro-2-methyl-phenyl)piperazino]methyl]-1,3-dimethyl-7-nonyl-xanthine Formula: C28H41ClN6O2 MolecularWeight: 529.11714

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C4=C(C=CC(=C4)Cl)C

Isomeric SMILES

CCCCCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C4=C(C=CC(=C4)Cl)C

InChI

InChI=1S/C28H41ClN6O2/c1-5-6-7-8-9-10-11-14-35-24(30-26-25(35)27(36)32(4)28(37)31(26)3)20-33-15-17-34(18-16-33)23-19-22(29)13-12-21(23)2/h12-13,19H,5-11,14-18,20H2,1-4H3