8-(1,3-benzodioxol-5-ylmethylamino)-1-[(3-chlorophenyl)methyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 8-(1,3-benzodioxol-5-ylmethylamino)-1-[(3-chlorophenyl)methyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 8-(1,3-benzodioxol-5-ylmethylamino)-1-[(3-chlorophenyl)methyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 8-(1,3-benzodioxol-5-ylmethylamino)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 8-(1,3-benzodioxol-5-ylmethylamino)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-(3-chlorobenzyl)-3,7-dimethyl-8-(piperonylamino)xanthine Formula: C22H20ClN5O4 MolecularWeight: 453.8783

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1NCC3=CC4=C(C=C3)OCO4)N(C(=O)N(C2=O)CC5=CC(=CC=C5)Cl)C

Isomeric SMILES

CN1C2=C(N=C1NCC3=CC4=C(C=C3)OCO4)N(C(=O)N(C2=O)CC5=CC(=CC=C5)Cl)C

InChI

InChI=1S/C22H20ClN5O4/c1-26-18-19(25-21(26)24-10-13-6-7-16-17(9-13)32-12-31-16)27(2)22(30)28(20(18)29)11-14-4-3-5-15(23)8-14/h3-9H,10-12H2,1-2H3,(H,24,25)