8-(bromomethyl)-7-(3-oxidanylidenebutan-2-yl)-3-(phenylmethyl)-1-propyl-purine-2,6-dione

Systemtic Name: 8-(bromomethyl)-7-(3-oxidanylidenebutan-2-yl)-3-(phenylmethyl)-1-propyl-purine-2,6-dione Openeye Name: 3-benzyl-8-(bromomethyl)-7-(1-methyl-2-oxo-propyl)-1-propyl-purine-2,6-dione CAS Name: 8-(bromomethyl)-7-(3-oxobutan-2-yl)-3-(phenylmethyl)-1-propylpurine-2,6-dione IUPAC Name: 3-benzyl-8-(bromomethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione Traditional Name: 3-benzyl-8-(bromomethyl)-7-(2-keto-1-methyl-propyl)-1-propyl-xanthine Formula: C20H23BrN4O3 MolecularWeight: 447.32562

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=C(N=C(N2C(C)C(=O)C)CBr)N(C1=O)CC3=CC=CC=C3

Isomeric SMILES

CCCN1C(=O)C2=C(N=C(N2C(C)C(=O)C)CBr)N(C1=O)CC3=CC=CC=C3

InChI

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