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

Systemtic Name: 7-ethyl-1,3-dimethyl-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-ethyl-1,3-dimethyl-purine-2,6-dione CAS Name: 7-ethyl-1,3-dimethyl-8-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-ethyl-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-ethyl-1,3-dimethyl-xanthine Formula: C21H29N6O2+ MolecularWeight: 397.49396

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C21H28N6O2/c1-4-27-17(22-19-18(27)20(28)24(3)21(29)23(19)2)15-26-12-10-25(11-13-26)14-16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3/p+1