3,7-bis(2-methylpropyl)-1-[(2S)-2-oxidanyl-2-phenyl-ethyl]purine-2,6-dione

Systemtic Name: 3,7-bis(2-methylpropyl)-1-[(2S)-2-oxidanyl-2-phenyl-ethyl]purine-2,6-dione Openeye Name: 1-[(2S)-2-hydroxy-2-phenyl-ethyl]-3,7-diisobutyl-purine-2,6-dione CAS Name: 1-[(2S)-2-hydroxy-2-phenylethyl]-3,7-bis(2-methylpropyl)purine-2,6-dione IUPAC Name: 1-[(2S)-2-hydroxy-2-phenylethyl]-3,7-bis(2-methylpropyl)purine-2,6-dione Traditional Name: 1-[(2S)-2-hydroxy-2-phenyl-ethyl]-3,7-diisobutyl-xanthine Formula: C21H28N4O3 MolecularWeight: 384.47202

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)CC(C3=CC=CC=C3)O

Isomeric SMILES

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)C[C@H](C3=CC=CC=C3)O

InChI

InChI=1S/C21H28N4O3/c1-14(2)10-23-13-22-19-18(23)20(27)25(21(28)24(19)11-15(3)4)12-17(26)16-8-6-5-7-9-16/h5-9,13-15,17,26H,10-12H2,1-4H3/t17-/m1/s1