7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 8-(4-allylpiperazin-4-ium-1-yl)-7-[(2,5-dimethylphenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 8-(4-allylpiperazin-4-ium-1-yl)-7-(2,5-dimethylbenzyl)-3-methyl-xanthine Formula: C22H29N6O2+ MolecularWeight: 409.50466

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)CN2C3=C(N=C2N4CC[NH+](CC4)CC=C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=C(C=C1)C)CN2C3=C(N=C2N4CC[NH+](CC4)CC=C)N(C(=O)NC3=O)C

InChI

InChI=1S/C22H28N6O2/c1-5-8-26-9-11-27(12-10-26)21-23-19-18(20(29)24-22(30)25(19)4)28(21)14-17-13-15(2)6-7-16(17)3/h5-7,13H,1,8-12,14H2,2-4H3,(H,24,29,30)/p+1