X-ray structure, NMR and stability-in-solution study of 6-(furfurylamino)-9-(tetrahydropyran-2-yl)purine – A new active compound for cosmetology

The crystal and molecular structure of 6-(furfurylamino)-9-(tetrahydropyran-2-yl)purine (1) was determined at 150(2) K. The compound crystallizes in monoclinic P21/c space group with a = 10.5642(2), b = 13.6174(3), c = 10.3742(2) Å, V = 1460.78(5) Å3, Z = 4, R(F) = for 3344 unique reflections. The purine moiety and furfuryl ring are planar and the tetrahydropyran-2-yl is disordered in the ratio 1:3, probably due to the chiral carbon atom C(17). The individual 1H and 13C NMR signals were assigned by 2D correlation experiments such as 1H–1H COSY and ge-2D HSQC. Stability-in-solution was determined in methanol/water in acidic pH (3–7).