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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCNC1=NC2=C(N1CC(COC3=CC(=C(C=C3)C)C)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCNC1=NC2=C(N1C[C@H](COC3=CC(=C(C=C3)C)C)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C22H31N5O4/c1-5-6-7-10-23-21-24-19-18(20(29)25-22(30)26(19)4)27(21)12-16(28)13-31-17-9-8-14(2)15(3)11-17/h8-9,11,16,28H,5-7,10,12-13H2,1-4H3,(H,23,24)(H,25,29,30)/t16-/m1/s1