8-bromanyl-7-[(2R)-3-(3-ethylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 8-bromanyl-7-[(2R)-3-(3-ethylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-bromo-7-[(2R)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-bromo-7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-bromo-7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-bromo-7-[(2R)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-1,3-dimethyl-xanthine Formula: C18H21BrN4O4 MolecularWeight: 437.28774

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)OCC(CN2C3=C(N=C2Br)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CCC1=CC(=CC=C1)OC[C@@H](CN2C3=C(N=C2Br)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C18H21BrN4O4/c1-4-11-6-5-7-13(8-11)27-10-12(24)9-23-14-15(20-17(23)19)21(2)18(26)22(3)16(14)25/h5-8,12,24H,4,9-10H2,1-3H3/t12-/m1/s1