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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCCCOC)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NCCCOC)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C21H29N5O5/c1-4-14-7-5-8-16(11-14)31-13-15(27)12-26-17-18(25(2)21(29)24-19(17)28)23-20(26)22-9-6-10-30-3/h5,7-8,11,15,27H,4,6,9-10,12-13H2,1-3H3,(H,22,23)(H,24,28,29)/t15-/m0/s1