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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OCC(CN2C3=C(N=C2N4CCN(CC4)C5=CC=CC=C5)N(C(=O)NC3=O)C)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)OC[C@H](CN2C3=C(N=C2N4CCN(CC4)C5=CC=CC=C5)N(C(=O)NC3=O)C)O)C

InChI

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