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

Systemtic Name: 3-methyl-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)-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-8-(isobutylamino)-3-methyl-xanthine Formula: C20H27N5O4 MolecularWeight: 401.45948

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCC(C)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NCC(C)C)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C20H27N5O4/c1-12(2)9-21-19-22-17-16(18(27)23-20(28)24(17)4)25(19)10-14(26)11-29-15-7-5-6-13(3)8-15/h5-8,12,14,26H,9-11H2,1-4H3,(H,21,22)(H,23,27,28)/t14-/m0/s1