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

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[(E)-3-chlorobut-2-enyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[(E)-3-chlorobut-2-enyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-xanthine Formula: C17H26ClN6O3+ MolecularWeight: 397.87974

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1N3CC[NH+](CC3)CCO)N(C(=O)N(C2=O)C)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1N3CC[NH+](CC3)CCO)N(C(=O)N(C2=O)C)C)/Cl

InChI

InChI=1S/C17H25ClN6O3/c1-12(18)4-5-24-13-14(20(2)17(27)21(3)15(13)26)19-16(24)23-8-6-22(7-9-23)10-11-25/h4,25H,5-11H2,1-3H3/p+1/b12-4+