3-methyl-8-piperazin-4-ium-1-yl-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-piperazin-4-ium-1-yl-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 3-methyl-8-(1-piperazin-4-iumyl)-7-prop-2-enylpurine-2,6-dione IUPAC Name: 3-methyl-8-piperazin-4-ium-1-yl-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C13H19N6O2+ MolecularWeight: 291.32896

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC=C

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC=C

InChI

InChI=1S/C13H18N6O2/c1-3-6-19-9-10(17(2)13(21)16-11(9)20)15-12(19)18-7-4-14-5-8-18/h3,14H,1,4-8H2,2H3,(H,16,20,21)/p+1