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

Systemtic Name: 8-(7-bromanyl-1,3-benzodioxol-5-yl)-7-methyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-8-(7-bromo-1,3-benzodioxol-5-yl)-7-methyl-purine-2,6-dione CAS Name: 8-(7-bromo-1,3-benzodioxol-5-yl)-7-methyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-8-(7-bromo-1,3-benzodioxol-5-yl)-7-methylpurine-2,6-dione Traditional Name: 3-benzyl-8-(7-bromo-1,3-benzodioxol-5-yl)-7-methyl-xanthine Formula: C20H15BrN4O4 MolecularWeight: 455.2615

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1C3=CC4=C(C(=C3)Br)OCO4)N(C(=O)NC2=O)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(N=C1C3=CC4=C(C(=C3)Br)OCO4)N(C(=O)NC2=O)CC5=CC=CC=C5

InChI

InChI=1S/C20H15BrN4O4/c1-24-15-18(22-17(24)12-7-13(21)16-14(8-12)28-10-29-16)25(20(27)23-19(15)26)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,23,26,27)