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

Systemtic Name: 8-(2-diethylaminoethylamino)-3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(2-diethylaminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(2-diethylaminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(2-diethylaminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(2-diethylaminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-xanthine Formula: C22H32N6O4 MolecularWeight: 444.52728

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCNC1=NC2=C(N1CC(COC3=CC=CC(=C3)C)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCN(CC)CCNC1=NC2=C(N1C[C@@H](COC3=CC=CC(=C3)C)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C22H32N6O4/c1-5-27(6-2)11-10-23-21-24-19-18(20(30)25-22(31)26(19)4)28(21)13-16(29)14-32-17-9-7-8-15(3)12-17/h7-9,12,16,29H,5-6,10-11,13-14H2,1-4H3,(H,23,24)(H,25,30,31)/t16-/m0/s1