7-[(2S)-3-[(4-bromophenyl)amino]-2-oxidanyl-propyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-[(2S)-3-[(4-bromophenyl)amino]-2-oxidanyl-propyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[(2S)-3-(4-bromoanilino)-2-hydroxy-propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2S)-3-(4-bromoanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(2S)-3-(4-bromoanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[(2S)-3-(4-bromoanilino)-2-hydroxy-propyl]-1,3-dimethyl-xanthine Formula: C16H18BrN5O3 MolecularWeight: 408.24982

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CNC3=CC=C(C=C3)Br)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[C@H](CNC3=CC=C(C=C3)Br)O

InChI

InChI=1S/C16H18BrN5O3/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)7-18-11-5-3-10(17)4-6-11/h3-6,9,12,18,23H,7-8H2,1-2H3/t12-/m0/s1