8-(7-bromanyl-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(7-bromanyl-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)purine-2,6-dione CAS Name: 8-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)purine-2,6-dione Traditional Name: 7-benzyl-8-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)xanthine Formula: C22H19BrN4O5 MolecularWeight: 499.31406

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Descriptors Computed from Structure

Canonical SMILES:

COCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC4=C(C(=C3)Br)OCO4)CC5=CC=CC=C5

Isomeric SMILES

COCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC4=C(C(=C3)Br)OCO4)CC5=CC=CC=C5

InChI

InChI=1S/C22H19BrN4O5/c1-30-8-7-26-20-17(21(28)25-22(26)29)27(11-13-5-3-2-4-6-13)19(24-20)14-9-15(23)18-16(10-14)31-12-32-18/h2-6,9-10H,7-8,11-12H2,1H3,(H,25,28,29)