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

Systemtic Name: 3-methyl-7-[(2S)-3-(4-methylphenoxy)-2-oxidanyl-propyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(4-methyl-1-piperidyl)purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(4-methyl-1-piperidinyl)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(4-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=C(C=C4)C)O)C(=O)NC(=O)N3C

Isomeric SMILES

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

InChI

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