3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(2-phenoxyethyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(2-phenoxyethyl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(2-phenoxyethyl)purine-2,6-dione CAS Name: 3-methyl-8-(4-methyl-1-piperazin-4-iumyl)-7-(2-phenoxyethyl)purine-2,6-dione IUPAC Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(2-phenoxyethyl)purine-2,6-dione Traditional Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(2-phenoxyethyl)xanthine Formula: C19H25N6O3+ MolecularWeight: 385.4402

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CCOC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CCOC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C19H24N6O3/c1-22-8-10-24(11-9-22)18-20-16-15(17(26)21-19(27)23(16)2)25(18)12-13-28-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,21,26,27)/p+1