8-bromanyl-3,7-dimethyl-1-[(4-nitrophenyl)methyl]purine-2,6-dione

Systemtic Name: 8-bromanyl-3,7-dimethyl-1-[(4-nitrophenyl)methyl]purine-2,6-dione Openeye Name: 8-bromo-3,7-dimethyl-1-[(4-nitrophenyl)methyl]purine-2,6-dione CAS Name: 8-bromo-3,7-dimethyl-1-[(4-nitrophenyl)methyl]purine-2,6-dione IUPAC Name: 8-bromo-3,7-dimethyl-1-[(4-nitrophenyl)methyl]purine-2,6-dione Traditional Name: 8-bromo-3,7-dimethyl-1-(4-nitrobenzyl)xanthine Formula: C14H12BrN5O4 MolecularWeight: 394.18018

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=CC=C(C=C3)[N+](=O)[O-])C

Isomeric SMILES

CN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=CC=C(C=C3)[N+](=O)[O-])C

InChI

InChI=1S/C14H12BrN5O4/c1-17-10-11(16-13(17)15)18(2)14(22)19(12(10)21)7-8-3-5-9(6-4-8)20(23)24/h3-6H,7H2,1-2H3