8-bromanyl-7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-bromanyl-7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-bromo-7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-bromo-7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-bromo-7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-bromo-7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-3-methyl-xanthine Formula: C17H19BrN4O4 MolecularWeight: 423.26116

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OCC(CN2C3=C(N=C2Br)N(C(=O)NC3=O)C)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)OC[C@H](CN2C3=C(N=C2Br)N(C(=O)NC3=O)C)O)C

InChI

InChI=1S/C17H19BrN4O4/c1-9-4-5-12(6-10(9)2)26-8-11(23)7-22-13-14(19-16(22)18)21(3)17(25)20-15(13)24/h4-6,11,23H,7-8H2,1-3H3,(H,20,24,25)/t11-/m0/s1