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

Systemtic Name: 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(3,5-dimethylpyrazol-1-yl)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3,5-dimethyl-1-pyrazolyl)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3,5-dimethylpyrazol-1-yl)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3,5-dimethylpyrazol-1-yl)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-xanthine Formula: C21H24N6O4 MolecularWeight: 424.45306

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2N4C(=CC(=N4)C)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2N4C(=CC(=N4)C)C)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C21H24N6O4/c1-12-6-5-7-16(8-12)31-11-15(28)10-26-17-18(25(4)21(30)23-19(17)29)22-20(26)27-14(3)9-13(2)24-27/h5-9,15,28H,10-11H2,1-4H3,(H,23,29,30)/t15-/m0/s1