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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCCC(C)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NCCC(C)C)N(C(=O)NC3=O)C)O

InChI

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