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

Systemtic Name: 7-[(2S)-3-(3-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(3-oxidanylpropylamino)purine-2,6-dione Openeye Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-8-(3-hydroxypropylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione IUPAC Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione Traditional Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-8-(3-hydroxypropylamino)-3-methyl-xanthine Formula: C20H27N5O5 MolecularWeight: 417.45888

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCCCO)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NCCCO)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C20H27N5O5/c1-3-13-6-4-7-15(10-13)30-12-14(27)11-25-16-17(22-19(25)21-8-5-9-26)24(2)20(29)23-18(16)28/h4,6-7,10,14,26-27H,3,5,8-9,11-12H2,1-2H3,(H,21,22)(H,23,28,29)/t14-/m0/s1