1.0 2010-04-08 22:06:44 UTC 2019-11-26 03:00:37 UTC FDB005550 Benzyladenine 7-O-beta-D-glucoside Benzyladenine 7-o-beta-d-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Benzyladenine 7-o-beta-d-glucoside can be found in soy bean, which makes benzyladenine 7-o-beta-d-glucoside a potential biomarker for the consumption of this food product. 6-Benzylamino-7-beta-D-glucopyranosylpurine N6-Benzyladenine-7-glucoside C18H21N5O5 387.3898 387.154268807 (3R,4S,5S,6R)-2-[6-(benzylamino)-7H-purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (3R,4S,5S,6R)-2-[6-(benzylamino)purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C1C(NCC1=CC=CC=C1)=NC=N2 InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)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 MFMRRPHRZQYKIJ-XPDDWETNSA-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 0.14 ALOGPS logs -2.07 ALOGPS solubility 3.28e+00 g/l ALOGPS logp -0.74 ChemAxon pka_strongest_acidic 12.36 ChemAxon pka_strongest_basic 5.1 ChemAxon iupac (3R,4S,5S,6R)-2-[6-(benzylamino)-7H-purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 387.3898 ChemAxon mono_mass 387.154268807 ChemAxon smiles OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C1C(NCC1=CC=CC=C1)=NC=N2 ChemAxon formula C18H21N5O5 ChemAxon inchi InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)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 MFMRRPHRZQYKIJ-XPDDWETNSA-N ChemAxon polar_surface_area 145.78 ChemAxon refractivity 100.88 ChemAxon polarizability 38.23 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 69729 Specdb::MsMs 69730 Specdb::MsMs 69731 Specdb::MsMs 128064 Specdb::MsMs 128065 Specdb::MsMs 128066 Specdb::MsMs 3601910 Specdb::MsMs 3601911 Specdb::MsMs 3601912 Specdb::MsMs 3601913 Specdb::MsMs 3601914 Specdb::MsMs 3601915 Soy bean Type 1 specific Glycine max 3847