8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-[(2S)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione

Systemtic Name: 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-[(2S)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione Openeye Name: 8-(3,5-dimethylpyrazol-1-yl)-7-[(2S)-2-hydroxy-3-phenoxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3,5-dimethyl-1-pyrazolyl)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3,5-dimethylpyrazol-1-yl)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3,5-dimethylpyrazol-1-yl)-7-[(2S)-2-hydroxy-3-phenoxy-propyl]-3-methyl-xanthine Formula: C20H22N6O4 MolecularWeight: 410.42648

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1C2=NC3=C(N2CC(COC4=CC=CC=C4)O)C(=O)NC(=O)N3C)C

Isomeric SMILES

CC1=CC(=NN1C2=NC3=C(N2C[C@@H](COC4=CC=CC=C4)O)C(=O)NC(=O)N3C)C

InChI

InChI=1S/C20H22N6O4/c1-12-9-13(2)26(23-12)19-21-17-16(18(28)22-20(29)24(17)3)25(19)10-14(27)11-30-15-7-5-4-6-8-15/h4-9,14,27H,10-11H2,1-3H3,(H,22,28,29)/t14-/m0/s1