8-bromanyl-7-(3-oxidanylidenepentan-2-yl)-3-(phenylmethyl)-1-propyl-purine-2,6-dione

Systemtic Name: 8-bromanyl-7-(3-oxidanylidenepentan-2-yl)-3-(phenylmethyl)-1-propyl-purine-2,6-dione Openeye Name: 3-benzyl-8-bromo-7-(1-methyl-2-oxo-butyl)-1-propyl-purine-2,6-dione CAS Name: 8-bromo-7-(3-oxopentan-2-yl)-3-(phenylmethyl)-1-propylpurine-2,6-dione IUPAC Name: 3-benzyl-8-bromo-7-(3-oxopentan-2-yl)-1-propylpurine-2,6-dione Traditional Name: 3-benzyl-8-bromo-7-(2-keto-1-methyl-butyl)-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)CC)Br)N(C1=O)CC3=CC=CC=C3

Isomeric SMILES

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

InChI

InChI=1S/C20H23BrN4O3/c1-4-11-23-18(27)16-17(22-19(21)25(16)13(3)15(26)5-2)24(20(23)28)12-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3