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

Systemtic Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(phenethylamino)purine-2,6-dione Openeye Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-3-methyl-8-(phenethylamino)purine-2,6-dione CAS Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(phenethylamino)purine-2,6-dione IUPAC Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(phenethylamino)purine-2,6-dione Traditional Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-3-methyl-8-(phenethylamino)xanthine Formula: C25H29N5O4 MolecularWeight: 463.52886

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OCC(CN2C3=C(N=C2NCCC4=CC=CC=C4)N(C(=O)NC3=O)C)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)OC[C@H](CN2C3=C(N=C2NCCC4=CC=CC=C4)N(C(=O)NC3=O)C)O)C

InChI

InChI=1S/C25H29N5O4/c1-16-9-10-20(13-17(16)2)34-15-19(31)14-30-21-22(29(3)25(33)28-23(21)32)27-24(30)26-12-11-18-7-5-4-6-8-18/h4-10,13,19,31H,11-12,14-15H2,1-3H3,(H,26,27)(H,28,32,33)/t19-/m0/s1