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

Systemtic Name: 8-(3-methoxypropylamino)-1,3-dimethyl-7-[(2S)-3-(4-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(3-methoxypropylamino)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(3-methoxypropylamino)-1,3-dimethyl-xanthine Formula: C21H29N5O5 MolecularWeight: 431.48546

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)OCC(CN2C3=C(N=C2NCCCOC)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CC1=CC=C(C=C1)OC[C@H](CN2C3=C(N=C2NCCCOC)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C21H29N5O5/c1-14-6-8-16(9-7-14)31-13-15(27)12-26-17-18(23-20(26)22-10-5-11-30-4)24(2)21(29)25(3)19(17)28/h6-9,15,27H,5,10-13H2,1-4H3,(H,22,23)/t15-/m0/s1