8-bromanyl-1-[(E)-3-chloranylbut-2-enyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-bromanyl-1-[(E)-3-chloranylbut-2-enyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-bromo-1-[(E)-3-chlorobut-2-enyl]-3-methyl-purine-2,6-dione CAS Name: 8-bromo-1-[(E)-3-chlorobut-2-enyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-bromo-1-[(E)-3-chlorobut-2-enyl]-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-bromo-1-[(E)-3-chlorobut-2-enyl]-3-methyl-xanthine Formula: C17H16BrClN4O2 MolecularWeight: 423.69154

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)Br)N(C1=O)C)Cl

Isomeric SMILES

C/C(=C\CN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)Br)N(C1=O)C)/Cl

InChI

InChI=1S/C17H16BrClN4O2/c1-11(19)8-9-22-15(24)13-14(21(2)17(22)25)20-16(18)23(13)10-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3/b11-8+