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

Systemtic Name: 7-(2-methoxyethyl)-3-methyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-(2-methoxyethyl)-3-methyl-purine-2,6-dione CAS Name: 7-(2-methoxyethyl)-3-methyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-(2-methoxyethyl)-3-methyl-xanthine Formula: C20H27N6O3+ MolecularWeight: 399.46678

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCOC

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCOC

InChI

InChI=1S/C20H26N6O3/c1-23-17-16(18(27)22-20(23)28)26(12-13-29-2)19(21-17)25-10-8-24(9-11-25)14-15-6-4-3-5-7-15/h3-7H,8-14H2,1-2H3,(H,22,27,28)/p+1