3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-(3-propan-2-yloxypropylamino)purine-2,6-dione

Systemtic Name: 3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-(3-propan-2-yloxypropylamino)purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-8-(3-isopropoxypropylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-8-(3-isopropoxypropylamino)-3-methyl-xanthine Formula: C22H31N5O5 MolecularWeight: 445.51204

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCCCOC(C)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NCCCOC(C)C)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C22H31N5O5/c1-14(2)31-10-6-9-23-21-24-19-18(20(29)25-22(30)26(19)4)27(21)12-16(28)13-32-17-8-5-7-15(3)11-17/h5,7-8,11,14,16,28H,6,9-10,12-13H2,1-4H3,(H,23,24)(H,25,29,30)/t16-/m0/s1