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

Systemtic Name: 3-methyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-purine-2,6-dione CAS Name: 3-methyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]-7-prop-2-enylpurine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-xanthine Formula: C20H25N6O2+ MolecularWeight: 381.4515

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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)CC=C

Isomeric SMILES

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

InChI

InChI=1S/C20H24N6O2/c1-3-9-26-16-17(23(2)20(28)22-18(16)27)21-19(26)25-12-10-24(11-13-25)14-15-7-5-4-6-8-15/h3-8H,1,9-14H2,2H3,(H,22,27,28)/p+1