7-ethyl-1,3-dimethyl-8-[[4-(phenylmethyl)piperazine-1,4-diium-1-yl]methyl]purine-2,6-dione

Systemtic Name: 7-ethyl-1,3-dimethyl-8-[[4-(phenylmethyl)piperazine-1,4-diium-1-yl]methyl]purine-2,6-dione Openeye Name: 8-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-7-ethyl-1,3-dimethyl-purine-2,6-dione CAS Name: 7-ethyl-1,3-dimethyl-8-[[4-(phenylmethyl)-1-piperazine-1,4-diiumyl]methyl]purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-7-ethyl-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-7-ethyl-1,3-dimethyl-xanthine Formula: C21H30N6O2+2 MolecularWeight: 398.5019

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CC[NH+](CC3)CC4=CC=CC=C4

InChI

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