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

Systemtic Name: 1,3-dimethyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(3-phenylpropyl)xanthine Formula: C27H33N6O2+ MolecularWeight: 473.58992

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCCC5=CC=CC=C5

InChI

InChI=1S/C27H32N6O2/c1-29-24-23(25(34)30(2)27(29)35)33(15-9-14-21-10-5-3-6-11-21)26(28-24)32-18-16-31(17-19-32)20-22-12-7-4-8-13-22/h3-8,10-13H,9,14-20H2,1-2H3/p+1