8-(butylamino)-1,3-dimethyl-7-[3-(4-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 8-(butylamino)-1,3-dimethyl-7-[3-(4-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(butylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(butylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(butylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(butylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-xanthine Formula: C21H29N5O4 MolecularWeight: 415.48606

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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