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

Systemtic Name: 3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methyl-1-piperidyl)purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methyl-1-piperidinyl)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidino)xanthine Formula: C22H29N5O4 MolecularWeight: 427.49676

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N5O4/c1-14-7-9-26(10-8-14)21-23-19-18(20(29)24-22(30)25(19)3)27(21)12-16(28)13-31-17-6-4-5-15(2)11-17/h4-6,11,14,16,28H,7-10,12-13H2,1-3H3,(H,24,29,30)/t16-/m0/s1