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

Systemtic Name: 1,3-dimethyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazino)xanthine Formula: C27H32N6O4 MolecularWeight: 504.58078

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2N4CCN(CC4)C5=CC=CC=C5)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2N4CCN(CC4)C5=CC=CC=C5)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C27H32N6O4/c1-19-8-7-11-22(16-19)37-18-21(34)17-33-23-24(29(2)27(36)30(3)25(23)35)28-26(33)32-14-12-31(13-15-32)20-9-5-4-6-10-20/h4-11,16,21,34H,12-15,17-18H2,1-3H3/t21-/m0/s1