1,3-dimethyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-piperidin-1-yl-purine-2,6-dione

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2N4CCCCC4)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2N4CCCCC4)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C22H29N5O4/c1-15-8-7-9-17(12-15)31-14-16(28)13-27-18-19(24(2)22(30)25(3)20(18)29)23-21(27)26-10-5-4-6-11-26/h7-9,12,16,28H,4-6,10-11,13-14H2,1-3H3/t16-/m0/s1