8-bromanyl-7-[(E)-but-2-enyl]-3-methyl-1-[2-(2-nitrophenyl)-2-oxidanylidene-ethyl]purine-2,6-dione

Systemtic Name: 8-bromanyl-7-[(E)-but-2-enyl]-3-methyl-1-[2-(2-nitrophenyl)-2-oxidanylidene-ethyl]purine-2,6-dione Openeye Name: 8-bromo-7-[(E)-but-2-enyl]-3-methyl-1-[2-(2-nitrophenyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 8-bromo-7-[(E)-but-2-enyl]-3-methyl-1-[2-(2-nitrophenyl)-2-oxoethyl]purine-2,6-dione IUPAC Name: 8-bromo-7-[(E)-but-2-enyl]-3-methyl-1-[2-(2-nitrophenyl)-2-oxoethyl]purine-2,6-dione Traditional Name: 8-bromo-7-[(E)-but-2-enyl]-1-[2-keto-2-(2-nitrophenyl)ethyl]-3-methyl-xanthine Formula: C18H16BrN5O5 MolecularWeight: 462.25414

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC=CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC(=O)C3=CC=CC=C3[N+](=O)[O-])C

Isomeric SMILES

C/C=C/CN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC(=O)C3=CC=CC=C3[N+](=O)[O-])C

InChI

InChI=1S/C18H16BrN5O5/c1-3-4-9-22-14-15(20-17(22)19)21(2)18(27)23(16(14)26)10-13(25)11-7-5-6-8-12(11)24(28)29/h3-8H,9-10H2,1-2H3/b4-3+