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

Systemtic Name: 3,7-dimethyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[2-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[2-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-2-oxoethyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]purine-2,6-dione Traditional Name: 1-[2-keto-2-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]ethyl]-3,7-dimethyl-xanthine Formula: C21H27N6O3+ MolecularWeight: 411.47748

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C21H26N6O3/c1-15-6-4-5-7-16(15)12-25-8-10-26(11-9-25)17(28)13-27-20(29)18-19(22-14-23(18)2)24(3)21(27)30/h4-7,14H,8-13H2,1-3H3/p+1