8-(3,5-dimethylpyrazol-1-yl)-7-[(2R)-3-(4-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-(3,5-dimethylpyrazol-1-yl)-7-[(2R)-3-(4-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(3,5-dimethylpyrazol-1-yl)-7-[(2R)-3-(4-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3,5-dimethyl-1-pyrazolyl)-7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3,5-dimethylpyrazol-1-yl)-7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3,5-dimethylpyrazol-1-yl)-7-[(2R)-3-(4-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-xanthine Formula: C22H26N6O4 MolecularWeight: 438.47964

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2N4C(=CC(=N4)C)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC=C(C=C1)OC[C@@H](CN2C3=C(N=C2N4C(=CC(=N4)C)C)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C22H26N6O4/c1-5-15-6-8-17(9-7-15)32-12-16(29)11-27-18-19(26(4)22(31)24-20(18)30)23-21(27)28-14(3)10-13(2)25-28/h6-10,16,29H,5,11-12H2,1-4H3,(H,24,30,31)/t16-/m1/s1