1,3-dimethyl-9-[2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-9-[2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl]purine-2,6-dione Openeye Name: 9-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxo-ethyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 1,3-dimethyl-9-[2-oxo-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethyl]purine-2,6-dione IUPAC Name: 9-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 9-[2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-ethyl]-1,3-dimethyl-xanthine Formula: C20H25N6O3+ MolecularWeight: 397.4509

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N=CN2CC(=O)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N=CN2CC(=O)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C20H24N6O3/c1-22-18-17(19(28)23(2)20(22)29)21-14-26(18)13-16(27)25-10-8-24(9-11-25)12-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3/p+1