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

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione Openeye Name: 7-[(E)-3-chlorobut-2-enyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-3-methylpurine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione Traditional Name: 7-[(E)-3-chlorobut-2-enyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-xanthine Formula: C16H24ClN6O3+ MolecularWeight: 383.85316

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H23ClN6O3/c1-11(17)3-4-23-12-13(20(2)16(26)19-14(12)25)18-15(23)22-7-5-21(6-8-22)9-10-24/h3,24H,4-10H2,1-2H3,(H,19,25,26)/p+1/b11-3+