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

Systemtic Name: 7-(2-methoxyethyl)-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-methoxyethyl)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-(2-methoxyethyl)-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-methoxyethyl)-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethyl-xanthine Formula: C22H31N6O3+ MolecularWeight: 427.51994

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)CC4=CC=CC=C4)CCOC

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)CC4=CC=CC=C4)CCOC

InChI

InChI=1S/C22H30N6O3/c1-24-20-19(21(29)25(2)22(24)30)28(13-14-31-3)18(23-20)16-27-11-9-26(10-12-27)15-17-7-5-4-6-8-17/h4-8H,9-16H2,1-3H3/p+1