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

Systemtic Name: 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-[(2S)-2-oxidanyl-2-phenyl-ethyl]purine-2,6-dione Openeye Name: 8-(3,5-dimethylpyrazol-1-yl)-7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3,5-dimethyl-1-pyrazolyl)-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3,5-dimethylpyrazol-1-yl)-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3,5-dimethylpyrazol-1-yl)-7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-xanthine Formula: C19H20N6O3 MolecularWeight: 380.4005

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H20N6O3/c1-11-9-12(2)25(22-11)18-20-16-15(17(27)21-19(28)23(16)3)24(18)10-14(26)13-7-5-4-6-8-13/h4-9,14,26H,10H2,1-3H3,(H,21,27,28)/t14-/m1/s1