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

Systemtic Name: 8-(3-imidazol-1-ylpropylamino)-3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-8-[3-(1-imidazolyl)propylamino]-3-methylpurine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-3-methyl-xanthine Formula: C22H27N7O4 MolecularWeight: 453.49428

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCCCN4C=CN=C4)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NCCCN4C=CN=C4)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C22H27N7O4/c1-15-5-3-6-17(11-15)33-13-16(30)12-29-18-19(27(2)22(32)26-20(18)31)25-21(29)24-7-4-9-28-10-8-23-14-28/h3,5-6,8,10-11,14,16,30H,4,7,9,12-13H2,1-2H3,(H,24,25)(H,26,31,32)/t16-/m0/s1