7-[(2S)-3-(3-ethylphenoxy)-2-oxidanyl-propyl]-8-(2-hydroxyethylamino)-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-[(2S)-3-(3-ethylphenoxy)-2-oxidanyl-propyl]-8-(2-hydroxyethylamino)-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-8-(2-hydroxyethylamino)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-8-(2-hydroxyethylamino)-1,3-dimethyl-xanthine Formula: C20H27N5O5 MolecularWeight: 417.45888

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCCO)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CCC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NCCO)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C20H27N5O5/c1-4-13-6-5-7-15(10-13)30-12-14(27)11-25-16-17(22-19(25)21-8-9-26)23(2)20(29)24(3)18(16)28/h5-7,10,14,26-27H,4,8-9,11-12H2,1-3H3,(H,21,22)/t14-/m0/s1