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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)OCC(CN2C3=C(N=C2N4CCC(CC4)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2N4CCC(CC4)C)N(C(=O)NC3=O)C)O

InChI

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