8-bromanyl-7-(3-methyl-2-oxidanylidene-butyl)-3-(phenylmethyl)-1-propyl-purine-2,6-dione

Systemtic Name: 8-bromanyl-7-(3-methyl-2-oxidanylidene-butyl)-3-(phenylmethyl)-1-propyl-purine-2,6-dione Openeye Name: 3-benzyl-8-bromo-7-(3-methyl-2-oxo-butyl)-1-propyl-purine-2,6-dione CAS Name: 8-bromo-7-(3-methyl-2-oxobutyl)-3-(phenylmethyl)-1-propylpurine-2,6-dione IUPAC Name: 3-benzyl-8-bromo-7-(3-methyl-2-oxobutyl)-1-propylpurine-2,6-dione Traditional Name: 3-benzyl-8-bromo-7-(2-keto-3-methyl-butyl)-1-propyl-xanthine Formula: C20H23BrN4O3 MolecularWeight: 447.32562

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=C(N=C(N2CC(=O)C(C)C)Br)N(C1=O)CC3=CC=CC=C3

Isomeric SMILES

CCCN1C(=O)C2=C(N=C(N2CC(=O)C(C)C)Br)N(C1=O)CC3=CC=CC=C3

InChI

InChI=1S/C20H23BrN4O3/c1-4-10-23-18(27)16-17(22-19(21)24(16)12-15(26)13(2)3)25(20(23)28)11-14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3