7-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-ethyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[2-keto-2-(4-piperonylpiperazino)ethyl]-1,3-dimethyl-xanthine Formula: C21H24N6O5 MolecularWeight: 440.45246

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H24N6O5/c1-23-19-18(20(29)24(2)21(23)30)27(12-22-19)11-17(28)26-7-5-25(6-8-26)10-14-3-4-15-16(9-14)32-13-31-15/h3-4,9,12H,5-8,10-11,13H2,1-2H3