1,3-dimethyl-7-(phenylmethyl)-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(phenylmethyl)-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-(phenylmethyl)-8-[(4-phenyl-1-piperazin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]xanthine Formula: C25H29N6O2+ MolecularWeight: 445.53676

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=CC=C4)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C25H28N6O2/c1-27-23-22(24(32)28(2)25(27)33)31(17-19-9-5-3-6-10-19)21(26-23)18-29-13-15-30(16-14-29)20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3/p+1