8-bromanyl-1-[(3-chlorophenyl)methyl]-3-methyl-7-(3-oxidanylidenebutan-2-yl)purine-2,6-dione

Systemtic Name: 8-bromanyl-1-[(3-chlorophenyl)methyl]-3-methyl-7-(3-oxidanylidenebutan-2-yl)purine-2,6-dione Openeye Name: 8-bromo-1-[(3-chlorophenyl)methyl]-3-methyl-7-(1-methyl-2-oxo-propyl)purine-2,6-dione CAS Name: 8-bromo-1-[(3-chlorophenyl)methyl]-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione IUPAC Name: 8-bromo-1-[(3-chlorophenyl)methyl]-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione Traditional Name: 8-bromo-1-(3-chlorobenzyl)-7-(2-keto-1-methyl-propyl)-3-methyl-xanthine Formula: C17H16BrClN4O3 MolecularWeight: 439.69094

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)N1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=CC(=CC=C3)Cl)C

Isomeric SMILES

CC(C(=O)C)N1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=CC(=CC=C3)Cl)C

InChI

InChI=1S/C17H16BrClN4O3/c1-9(10(2)24)23-13-14(20-16(23)18)21(3)17(26)22(15(13)25)8-11-5-4-6-12(19)7-11/h4-7,9H,8H2,1-3H3