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

Systemtic Name: 1,3-dimethyl-7-[(2S)-3-(4-methylphenoxy)-2-oxidanyl-propyl]-8-(propan-2-ylamino)purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(isopropylamino)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(isopropylamino)-1,3-dimethyl-xanthine Formula: C20H27N5O4 MolecularWeight: 401.45948

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)OCC(CN2C3=C(N=C2NC(C)C)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CC1=CC=C(C=C1)OC[C@H](CN2C3=C(N=C2NC(C)C)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C20H27N5O4/c1-12(2)21-19-22-17-16(18(27)24(5)20(28)23(17)4)25(19)10-14(26)11-29-15-8-6-13(3)7-9-15/h6-9,12,14,26H,10-11H2,1-5H3,(H,21,22)/t14-/m0/s1