7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione

Systemtic Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione Openeye Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-3-methyl-8-(4-methyl-1-piperidyl)purine-2,6-dione CAS Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methyl-1-piperidinyl)purine-2,6-dione IUPAC Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione Traditional Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-3-methyl-8-(4-methylpiperidino)xanthine Formula: C23H31N5O4 MolecularWeight: 441.52334

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)C2=NC3=C(N2CC(COC4=CC(=C(C=C4)C)C)O)C(=O)NC(=O)N3C

Isomeric SMILES

CC1CCN(CC1)C2=NC3=C(N2C[C@@H](COC4=CC(=C(C=C4)C)C)O)C(=O)NC(=O)N3C

InChI

InChI=1S/C23H31N5O4/c1-14-7-9-27(10-8-14)22-24-20-19(21(30)25-23(31)26(20)4)28(22)12-17(29)13-32-18-6-5-15(2)16(3)11-18/h5-6,11,14,17,29H,7-10,12-13H2,1-4H3,(H,25,30,31)/t17-/m0/s1