1,3-dimethyl-7-[[4-[4-(piperidin-4-ylmethoxy)phenyl]carbonylphenyl]methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[[4-[4-(piperidin-4-ylmethoxy)phenyl]carbonylphenyl]methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[[4-[4-(4-piperidylmethoxy)benzoyl]phenyl]methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[[4-[oxo-[4-(4-piperidinylmethoxy)phenyl]methyl]phenyl]methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[[4-[4-(piperidin-4-ylmethoxy)benzoyl]phenyl]methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-[4-[4-(4-piperidylmethoxy)benzoyl]benzyl]xanthine Formula: C27H29N5O4 MolecularWeight: 487.55026

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=C(C=C3)C(=O)C4=CC=C(C=C4)OCC5CCNCC5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=C(C=C3)C(=O)C4=CC=C(C=C4)OCC5CCNCC5

InChI

InChI=1S/C27H29N5O4/c1-30-25-23(26(34)31(2)27(30)35)32(17-29-25)15-18-3-5-20(6-4-18)24(33)21-7-9-22(10-8-21)36-16-19-11-13-28-14-12-19/h3-10,17,19,28H,11-16H2,1-2H3