1.0 2010-04-08 22:06:44 UTC 2025-11-18 22:59:27 UTC FDB005549 Benzyladenine 3-O-beta-D-glucoside Benzyladenine 3-o-beta-d-glucoside is a member of the class of compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Benzyladenine 3-o-beta-d-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Benzyladenine 3-o-beta-d-glucoside can be found in soy bean, which makes benzyladenine 3-o-beta-d-glucoside a potential biomarker for the consumption of this food product. 6-Benzylamino-3-beta-D-glucopyranosylpurine N6-Benzyladenine-3-glucoside C18H21N5O5 387.3898 387.154268807 (2R,3R,4S,5S,6R)-2-[6-(benzylamino)-9H-purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (2R,3R,4S,5S,6R)-2-[6-(benzylamino)purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C(NCC3=CC=CC=C3)N=CN=C12 InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18-/m1/s1 KRUUBWXADMDQSI-BWOYXGKQSA-N belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Glycosylamines Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteropolycyclic compounds 6-alkylaminopurines Aminopyrimidines and derivatives Azacyclic compounds Benzylamines Heteroaromatic compounds Hexoses Hydrocarbon derivatives Imidolactams N-substituted imidazoles Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Secondary alkylarylamines 6-alkylaminopurine 6-aminopurine Alcohol Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Benzenoid Benzylamine Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monocyclic benzene moiety Monosaccharide N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Purine Pyrimidine Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine logp 0.16 ALOGPS logs -2.10 ALOGPS solubility 3.07e+00 g/l ALOGPS logp -0.7 ChemAxon pka_strongest_acidic 12.36 ChemAxon pka_strongest_basic 4.84 ChemAxon iupac (2R,3R,4S,5S,6R)-2-[6-(benzylamino)-9H-purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 387.3898 ChemAxon mono_mass 387.154268807 ChemAxon smiles OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C(NCC3=CC=CC=C3)N=CN=C12 ChemAxon formula C18H21N5O5 ChemAxon inchi InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18-/m1/s1 ChemAxon inchikey KRUUBWXADMDQSI-BWOYXGKQSA-N ChemAxon polar_surface_area 145.78 ChemAxon refractivity 99.26 ChemAxon polarizability 39.7 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2294 Specdb::CMs 2317 Specdb::MsMs 63984 Specdb::MsMs 63985 Specdb::MsMs 63986 Specdb::MsMs 121032 Specdb::MsMs 121033 Specdb::MsMs 121034 Specdb::MsMs 3601904 Specdb::MsMs 3601905 Specdb::MsMs 3601906 Specdb::MsMs 3601907 Specdb::MsMs 3601908 Specdb::MsMs 3601909 Soy bean Type 1 specific Glycine max 3847