1,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]-7-phenethyl-purine-2,6-dione

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

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)CC2=NC3=C(N2CCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[NH+]1CCN(CC1)CC2=NC3=C(N2CCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C21H28N6O2/c1-23-11-13-26(14-12-23)15-17-22-19-18(20(28)25(3)21(29)24(19)2)27(17)10-9-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3/p+1