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

Systemtic Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-8-(hexylamino)-3-methyl-purine-2,6-dione Openeye Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-8-(hexylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(hexylamino)-3-methylpurine-2,6-dione IUPAC Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(hexylamino)-3-methylpurine-2,6-dione Traditional Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-8-(hexylamino)-3-methyl-xanthine Formula: C23H33N5O4 MolecularWeight: 443.53922

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC1=NC2=C(N1CC(COC3=CC(=C(C=C3)C)C)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCNC1=NC2=C(N1C[C@H](COC3=CC(=C(C=C3)C)C)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C23H33N5O4/c1-5-6-7-8-11-24-22-25-20-19(21(30)26-23(31)27(20)4)28(22)13-17(29)14-32-18-10-9-15(2)16(3)12-18/h9-10,12,17,29H,5-8,11,13-14H2,1-4H3,(H,24,25)(H,26,30,31)/t17-/m1/s1