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

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C14H20ClN6O2+ MolecularWeight: 339.8006

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1N3CC[NH2+]CC3)N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1N3CC[NH2+]CC3)N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C14H19ClN6O2/c1-9(15)3-6-21-10-11(19(2)14(23)18-12(10)22)17-13(21)20-7-4-16-5-8-20/h3,16H,4-8H2,1-2H3,(H,18,22,23)/p+1/b9-3+