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

Systemtic Name: 8-bromanyl-7-(3,3-dimethyl-2-oxidanylidene-butyl)-3-(phenylmethyl)-1-propyl-purine-2,6-dione Openeye Name: 3-benzyl-8-bromo-7-(3,3-dimethyl-2-oxo-butyl)-1-propyl-purine-2,6-dione CAS Name: 8-bromo-7-(3,3-dimethyl-2-oxobutyl)-3-(phenylmethyl)-1-propylpurine-2,6-dione IUPAC Name: 3-benzyl-8-bromo-7-(3,3-dimethyl-2-oxobutyl)-1-propylpurine-2,6-dione Traditional Name: 3-benzyl-8-bromo-7-(2-keto-3,3-dimethyl-butyl)-1-propyl-xanthine Formula: C21H25BrN4O3 MolecularWeight: 461.3522

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25BrN4O3/c1-5-11-24-18(28)16-17(23-19(22)25(16)13-15(27)21(2,3)4)26(20(24)29)12-14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3