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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5

InChI

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