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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4C)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H28N6O2/c1-4-9-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-12-10-25(11-13-26)14-16-8-6-5-7-15(16)2/h5-8H,4,9-14H2,1-3H3,(H,23,28,29)/p+1