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

Systemtic Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(3-phenylpropyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 3-methyl-7-(4-methylbenzyl)-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]xanthine Formula: C27H33N6O2+ MolecularWeight: 473.58992

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2N4CC[NH+](CC4)CCCC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2N4CC[NH+](CC4)CCCC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C27H32N6O2/c1-20-10-12-22(13-11-20)19-33-23-24(30(2)27(35)29-25(23)34)28-26(33)32-17-15-31(16-18-32)14-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-13H,6,9,14-19H2,1-2H3,(H,29,34,35)/p+1