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

Systemtic Name: 1-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[2-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[2-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[2-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]-2-keto-ethyl]-3,7-dimethyl-xanthine Formula: C22H27N6O4+ MolecularWeight: 439.48758

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5

InChI

InChI=1S/C22H26N6O4/c1-24-14-23-20-19(24)21(30)28(22(31)25(20)2)13-18(29)27-8-6-26(7-9-27)12-15-3-4-17-16(11-15)5-10-32-17/h3-4,11,14H,5-10,12-13H2,1-2H3/p+1