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

Systemtic Name: 7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-8-[(4-phenyl-1-piperazin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-(2,5-dimethylbenzyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]xanthine Formula: C27H33N6O2+ MolecularWeight: 473.58992

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)CN2C(=NC3=C2C(=O)N(C(=O)N3C)C)C[NH+]4CCN(CC4)C5=CC=CC=C5

Isomeric SMILES

CC1=CC(=C(C=C1)C)CN2C(=NC3=C2C(=O)N(C(=O)N3C)C)C[NH+]4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C27H32N6O2/c1-19-10-11-20(2)21(16-19)17-33-23(28-25-24(33)26(34)30(4)27(35)29(25)3)18-31-12-14-32(15-13-31)22-8-6-5-7-9-22/h5-11,16H,12-15,17-18H2,1-4H3/p+1