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

Systemtic Name: 8-(butylamino)-7-[(2R)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(butylamino)-7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(butylamino)-7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(butylamino)-7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(butylamino)-7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-3-methyl-xanthine Formula: C21H29N5O4 MolecularWeight: 415.48606

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=NC2=C(N1CC(COC3=CC(=C(C=C3)C)C)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCNC1=NC2=C(N1C[C@H](COC3=CC(=C(C=C3)C)C)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C21H29N5O4/c1-5-6-9-22-20-23-18-17(19(28)24-21(29)25(18)4)26(20)11-15(27)12-30-16-8-7-13(2)14(3)10-16/h7-8,10,15,27H,5-6,9,11-12H2,1-4H3,(H,22,23)(H,24,28,29)/t15-/m1/s1