8-(3-imidazol-1-ylpropylamino)-3-methyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione

Systemtic Name: 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione Openeye Name: 7-[(2R)-2-hydroxy-3-phenoxy-propyl]-8-(3-imidazol-1-ylpropylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[3-(1-imidazolyl)propylamino]-3-methylpurine-2,6-dione IUPAC Name: 7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione Traditional Name: 7-[(2R)-2-hydroxy-3-phenoxy-propyl]-8-(3-imidazol-1-ylpropylamino)-3-methyl-xanthine Formula: C21H25N7O4 MolecularWeight: 439.4677

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCN3C=CN=C3)CC(COC4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCN3C=CN=C3)C[C@H](COC4=CC=CC=C4)O

InChI

InChI=1S/C21H25N7O4/c1-26-18-17(19(30)25-21(26)31)28(12-15(29)13-32-16-6-3-2-4-7-16)20(24-18)23-8-5-10-27-11-9-22-14-27/h2-4,6-7,9,11,14-15,29H,5,8,10,12-13H2,1H3,(H,23,24)(H,25,30,31)/t15-/m1/s1