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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H31N5O4/c1-15-8-9-18(12-16(15)2)32-14-17(29)13-28-19-20(25(3)23(31)26(4)21(19)30)24-22(28)27-10-6-5-7-11-27/h8-9,12,17,29H,5-7,10-11,13-14H2,1-4H3/t17-/m0/s1