1,3-dimethyl-7-[4-(4-pyridin-3-ylcarbonylpiperazin-1-yl)butyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[4-(4-pyridin-3-ylcarbonylpiperazin-1-yl)butyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]butyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[4-[4-[oxo(3-pyridinyl)methyl]-1-piperazinyl]butyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]butyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-[4-(4-nicotinoylpiperazino)butyl]xanthine Formula: C21H27N7O3 MolecularWeight: 425.48418

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCN3CCN(CC3)C(=O)C4=CN=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCN3CCN(CC3)C(=O)C4=CN=CC=C4

InChI

InChI=1S/C21H27N7O3/c1-24-18-17(20(30)25(2)21(24)31)28(15-23-18)9-4-3-8-26-10-12-27(13-11-26)19(29)16-6-5-7-22-14-16/h5-7,14-15H,3-4,8-13H2,1-2H3