1.0 2010-04-08 22:05:06 UTC 2025-11-18 22:32:46 UTC FDB001748 2'',6''-O-Diacetyloninin 2'',6''-o-diacetyloninin belongs to pteridines and derivatives class of compounds. Those are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. 2'',6''-o-diacetyloninin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2'',6''-o-diacetyloninin can be found in soy bean, which makes 2'',6''-o-diacetyloninin a potential biomarker for the consumption of this food product. 7-Hydroxy-4'-methoxyisoflavone 7-O-(2'',6''-diacetylglucoside) C9H12N4O2 208.2172 208.096025648 (1R,2S)-1-(7,8-dihydropteridin-6-yl)propane-1,2-diol (1R,2S)-1-(7,8-dihydropteridin-6-yl)propane-1,2-diol 441045-22-3 C[C@H](O)[C@H](O)C1=NC2=CN=CN=C2NC1 InChI=1S/C9H12N4O2/c1-5(14)8(15)6-3-11-9-7(13-6)2-10-4-12-9/h2,4-5,8,14-15H,3H2,1H3,(H,10,11,12)/t5-,8-/m0/s1 BQADMILWYUBNTA-XNCJUZBTSA-N belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. Pteridines and derivatives Organic compounds Organoheterocyclic compounds Pteridines and derivatives Aromatic heteropolycyclic compounds 1,2-diols Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Ketimines Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Pyrimidines and pyrimidine derivatives Secondary alcohols Secondary alkylarylamines 1,2-diol Alcohol Amine Aromatic heteropolycyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Imidolactam Imine Ketimine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Pteridine Pyrimidine Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine logp -0.61 ALOGPS logs -1.98 ALOGPS solubility 2.17e+00 g/l ALOGPS logp -0.77 ChemAxon pka_strongest_acidic 10.28 ChemAxon pka_strongest_basic 4.23 ChemAxon iupac (1R,2S)-1-(7,8-dihydropteridin-6-yl)propane-1,2-diol ChemAxon average_mass 208.2172 ChemAxon mono_mass 208.096025648 ChemAxon smiles C[C@H](O)[C@H](O)C1=NC2=CN=CN=C2NC1 ChemAxon formula C9H12N4O2 ChemAxon inchi InChI=1S/C9H12N4O2/c1-5(14)8(15)6-3-11-9-7(13-6)2-10-4-12-9/h2,4-5,8,14-15H,3H2,1H3,(H,10,11,12)/t5-,8-/m0/s1 ChemAxon inchikey BQADMILWYUBNTA-XNCJUZBTSA-N ChemAxon polar_surface_area 90.63 ChemAxon refractivity 57.71 ChemAxon polarizability 20.43 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 102705 Specdb::MsMs 102706 Specdb::MsMs 102707 Specdb::MsMs 168573 Specdb::MsMs 168574 Specdb::MsMs 168575 Specdb::MsMs 3598319 Specdb::MsMs 3598320 Specdb::MsMs 3598321 Specdb::MsMs 3598322 Specdb::MsMs 3598323 Specdb::MsMs 3598324 Soy bean Type 1 specific Glycine max 3847