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

Systemtic Name: 1,3-dimethyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-(2-methylpropylamino)purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-8-(isobutylamino)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-8-(isobutylamino)-1,3-dimethyl-xanthine Formula: C21H29N5O4 MolecularWeight: 415.48606

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCC(C)C)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NCC(C)C)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C21H29N5O4/c1-13(2)10-22-20-23-18-17(19(28)25(5)21(29)24(18)4)26(20)11-15(27)12-30-16-8-6-7-14(3)9-16/h6-9,13,15,27H,10-12H2,1-5H3,(H,22,23)/t15-/m0/s1