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

Systemtic Name: 1,3-dimethyl-7-[3-oxidanylidene-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]propyl]purine-2,6-dione Openeye Name: 7-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxo-propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-[3-oxo-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]propyl]purine-2,6-dione IUPAC Name: 7-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[3-(4-benzylpiperazin-4-ium-1-yl)-3-keto-propyl]-1,3-dimethyl-xanthine Formula: C21H27N6O3+ MolecularWeight: 411.47748

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N6O3/c1-23-19-18(20(29)24(2)21(23)30)27(15-22-19)9-8-17(28)26-12-10-25(11-13-26)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3/p+1