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

Systemtic Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-phenethylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-phenethylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-phenethyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-phenethylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-(2,5-dimethylbenzyl)-3-methyl-8-(4-phenethylpiperazin-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)C)CN2C3=C(N=C2N4CC[NH+](CC4)CCC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=C(C=C1)C)CN2C3=C(N=C2N4CC[NH+](CC4)CCC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C27H32N6O2/c1-19-9-10-20(2)22(17-19)18-33-23-24(30(3)27(35)29-25(23)34)28-26(33)32-15-13-31(14-16-32)12-11-21-7-5-4-6-8-21/h4-10,17H,11-16,18H2,1-3H3,(H,29,34,35)/p+1