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

Systemtic Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-8-(3-methoxypropylamino)-3-methyl-purine-2,6-dione Openeye Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-8-(3-methoxypropylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione IUPAC Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione Traditional Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-8-(3-methoxypropylamino)-3-methyl-xanthine Formula: C21H29N5O5 MolecularWeight: 431.48546

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OCC(CN2C3=C(N=C2NCCCOC)N(C(=O)NC3=O)C)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)OC[C@H](CN2C3=C(N=C2NCCCOC)N(C(=O)NC3=O)C)O)C

InChI

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