7-(2-ethoxyethyl)-1,3-dimethyl-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]purine-2,6-dione

Systemtic Name: 7-(2-ethoxyethyl)-1,3-dimethyl-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-(2-ethoxyethyl)-1,3-dimethyl-8-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-xanthine Formula: C23H33N6O3+ MolecularWeight: 441.54652

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CCOCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C23H32N6O3/c1-4-32-15-14-29-19(24-21-20(29)22(30)26(3)23(31)25(21)2)17-28-12-10-27(11-13-28)16-18-8-6-5-7-9-18/h5-9H,4,10-17H2,1-3H3/p+1