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

Systemtic Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(3-methylbutylamino)purine-2,6-dione Openeye Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-8-(isopentylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylbutylamino)purine-2,6-dione IUPAC Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylbutylamino)purine-2,6-dione Traditional Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-8-(isoamylamino)-3-methyl-xanthine Formula: C22H31N5O4 MolecularWeight: 429.51264

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OCC(CN2C3=C(N=C2NCCC(C)C)N(C(=O)NC3=O)C)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)OC[C@H](CN2C3=C(N=C2NCCC(C)C)N(C(=O)NC3=O)C)O)C

InChI

InChI=1S/C22H31N5O4/c1-13(2)8-9-23-21-24-19-18(20(29)25-22(30)26(19)5)27(21)11-16(28)12-31-17-7-6-14(3)15(4)10-17/h6-7,10,13,16,28H,8-9,11-12H2,1-5H3,(H,23,24)(H,25,29,30)/t16-/m0/s1