8-(1,3-benzodioxol-5-ylmethylamino)-3,7-dimethyl-1-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(1,3-benzodioxol-5-ylmethylamino)-3,7-dimethyl-1-(phenylmethyl)purine-2,6-dione Openeye Name: 8-(1,3-benzodioxol-5-ylmethylamino)-1-benzyl-3,7-dimethyl-purine-2,6-dione CAS Name: 8-(1,3-benzodioxol-5-ylmethylamino)-3,7-dimethyl-1-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-(1,3-benzodioxol-5-ylmethylamino)-1-benzyl-3,7-dimethylpurine-2,6-dione Traditional Name: 1-benzyl-3,7-dimethyl-8-(piperonylamino)xanthine Formula: C22H21N5O4 MolecularWeight: 419.43324

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)C

Isomeric SMILES

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

InChI

InChI=1S/C22H21N5O4/c1-25-18-19(24-21(25)23-11-15-8-9-16-17(10-15)31-13-30-16)26(2)22(29)27(20(18)28)12-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3,(H,23,24)