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

Systemtic Name: 3-methyl-7-[(2S)-3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazino)xanthine Formula: C26H30N6O4 MolecularWeight: 490.5542

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCC(CN2C3=C(N=C2N4CCN(CC4)C5=CC=CC=C5)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC=CC=C1OC[C@H](CN2C3=C(N=C2N4CCN(CC4)C5=CC=CC=C5)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C26H30N6O4/c1-18-8-6-7-11-21(18)36-17-20(33)16-32-22-23(29(2)26(35)28-24(22)34)27-25(32)31-14-12-30(13-15-31)19-9-4-3-5-10-19/h3-11,20,33H,12-17H2,1-2H3,(H,28,34,35)/t20-/m0/s1