1.0 2016-10-03 18:33:05 UTC 2020-04-22 15:48:42 UTC BMDB0012144 BMDB12144 2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin C9H15N5O6 289.2453 289.102233237 2-amino-7,8-dihydroxy-6-(1,2,3-trihydroxypropyl)-3,4,5,6,7,8-hexahydropteridin-4-one 2-amino-7,8-dihydroxy-6-(1,2,3-trihydroxypropyl)-3,5,6,7-tetrahydropteridin-4-one NC1=NC2=C(NC(C(O)C(O)CO)C(O)N2O)C(=O)N1 InChI=1S/C9H15N5O6/c10-9-12-6-4(7(18)13-9)11-3(8(19)14(6)20)5(17)2(16)1-15/h2-3,5,8,11,15-17,19-20H,1H2,(H3,10,12,13,18) KQZRTOGFDRQBSR-UHFFFAOYSA-N belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Biopterins and derivatives 1,2-aminoalcohols 1,3-aminoalcohols Aminopyrimidines and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives N-organohydroxylamines Organic oxides Organopnictogen compounds Polyols Primary alcohols Primary amines Pyrimidones Secondary alcohols Secondary alkylarylamines Vinylogous amides 1,2-aminoalcohol 1,3-aminoalcohol Alcohol Alkanolamine Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Biopterin Heteroaromatic compound Hydrocarbon derivative N-organohydroxylamine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polyol Primary alcohol Primary amine Pyrimidine Pyrimidone Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine Vinylogous amide Aromatic heteropolycyclic compounds Solid logp -2.44 ALOGPS logs -1.40 ALOGPS logp -4.1 ChemAxon pka_strongest_acidic 11.06 ChemAxon pka_strongest_basic 3.68 ChemAxon iupac 2-amino-7,8-dihydroxy-6-(1,2,3-trihydroxypropyl)-3,4,5,6,7,8-hexahydropteridin-4-one ChemAxon average_mass 289.2453 ChemAxon mono_mass 289.102233237 ChemAxon smiles NC1=NC2=C(NC(C(O)C(O)CO)C(O)N2O)C(=O)N1 ChemAxon formula C9H15N5O6 ChemAxon inchi InChI=1S/C9H15N5O6/c10-9-12-6-4(7(18)13-9)11-3(8(19)14(6)20)5(17)2(16)1-15/h2-3,5,8,11,15-17,19-20H,1H2,(H3,10,12,13,18) ChemAxon inchikey KQZRTOGFDRQBSR-UHFFFAOYSA-N ChemAxon polar_surface_area 183.9 ChemAxon refractivity 72.97 ChemAxon polarizability 26.02 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 10 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 25403 Specdb::CMs 39829 Specdb::CMs 147507 Specdb::NmrOneD 11422 Specdb::NmrOneD 11423 Specdb::NmrOneD 11424 Specdb::NmrOneD 11425 Specdb::NmrOneD 11426 Specdb::NmrOneD 11427 Specdb::NmrOneD 11428 Specdb::NmrOneD 11429 Specdb::NmrOneD 11430 Specdb::NmrOneD 11431 Specdb::NmrOneD 11432 Specdb::NmrOneD 11433 Specdb::NmrOneD 11434 Specdb::NmrOneD 11435 Specdb::NmrOneD 11436 Specdb::NmrOneD 11437 Specdb::NmrOneD 11438 Specdb::NmrOneD 11439 Specdb::NmrOneD 11440 Specdb::NmrOneD 11441 Specdb::MsMs 322246 Specdb::MsMs 322247 Specdb::MsMs 322248 Specdb::MsMs 370099 Specdb::MsMs 370100 Specdb::MsMs 370101 Specdb::MsMs 2335156 Specdb::MsMs 2335157 Specdb::MsMs 2335158 Specdb::MsMs 2626601 Specdb::MsMs 2626602 Specdb::MsMs 2626603 24 FDB028801 25 C05253 2-AMINO-4-OXO-6-123-TRIHYDROXYPROP