8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-benzyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-benzyl-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-(4-piperonylpiperazin-4-ium-1-yl)xanthine Formula: C26H29N6O4+ MolecularWeight: 489.54626

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)CC6=CC=CC=C6

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)CC6=CC=CC=C6

InChI

InChI=1S/C26H28N6O4/c1-28-23-22(24(33)29(2)26(28)34)32(16-18-6-4-3-5-7-18)25(27-23)31-12-10-30(11-13-31)15-19-8-9-20-21(14-19)36-17-35-20/h3-9,14H,10-13,15-17H2,1-2H3/p+1