7-(2-hydroxyethyl)-1,3-dimethyl-purine-2,6-dione; (3,3,5-trimethylcyclohexyl) 2-oxidanyl-2-phenyl-ethanoate

Systemtic Name: 7-(2-hydroxyethyl)-1,3-dimethyl-purine-2,6-dione; (3,3,5-trimethylcyclohexyl) 2-oxidanyl-2-phenyl-ethanoate Openeye Name: 7-(2-hydroxyethyl)-1,3-dimethyl-purine-2,6-dione; (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenyl-acetate CAS Name: 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione; 2-hydroxy-2-phenylacetic acid (3,3,5-trimethylcyclohexyl) ester IUPAC Name: 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione; (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate Traditional Name: 7-(2-hydroxyethyl)-1,3-dimethyl-xanthine; 2-hydroxy-2-phenyl-acetic acid (3,3,5-trimethylcyclohexyl) ester Formula: C26H36N4O6 MolecularWeight: 500.58724

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO

Isomeric SMILES

CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO

InChI

InChI=1S/C17H24O3.C9H12N4O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13;1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h4-8,12,14-15,18H,9-11H2,1-3H3;5,14H,3-4H2,1-2H3