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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=C(C=C4)C

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=C(C=C4)C

InChI

InChI=1S/C21H28N6O2/c1-5-25-10-12-26(13-11-25)20-22-18-17(23(20)3)19(28)27(21(29)24(18)4)14-16-8-6-15(2)7-9-16/h6-9H,5,10-14H2,1-4H3/p+1