1,3-dimethyl-8-[[methyl-(phenylmethyl)amino]methyl]-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[[methyl-(phenylmethyl)amino]methyl]-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[[methyl-(phenylmethyl)amino]methyl]-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)xanthine Formula: C25H29N5O2 MolecularWeight: 431.53006

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(C)CC3=CC=CC=C3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(C)CC3=CC=CC=C3)CCCC4=CC=CC=C4

InChI

InChI=1S/C25H29N5O2/c1-27(17-20-13-8-5-9-14-20)18-21-26-23-22(24(31)29(3)25(32)28(23)2)30(21)16-10-15-19-11-6-4-7-12-19/h4-9,11-14H,10,15-18H2,1-3H3