1.0 2020-03-10 17:00:53 UTC 2020-05-21 16:29:04 UTC BMDB0096081 BMDB96081 1-hydroxy-2-Oxopropyl tetrahydropterin C9H13N5O3 239.2312 239.101839307 2-amino-6-(1-hydroxy-2-oxopropyl)-3,4,5,6,7,8-hexahydropteridin-4-one 2-amino-6-(1-hydroxy-2-oxopropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one CC(=O)C(O)C1CNC2=C(N1)C(=O)NC(N)=N2 InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,6,12,16H,2H2,1H3,(H4,10,11,13,14,17) PSNIIJBQEZDDMR-UHFFFAOYSA-N belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pterins and derivatives Acyloins Alpha-hydroxy ketones Aminopyrimidines and derivatives Azacyclic compounds Beta-amino ketones Gamma-amino ketones Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines Pyrimidones Secondary alcohols Secondary alkylarylamines Vinylogous amides Acyloin Alcohol Alpha-hydroxy ketone Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Beta-aminoketone Carbonyl group Gamma-aminoketone Heteroaromatic compound Hydrocarbon derivative Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary amine Pterin Pyrimidine Pyrimidone Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine Vinylogous amide Aromatic heteropolycyclic compounds logp -1.58 ALOGPS logs -2.28 ALOGPS logp -2.1 ChemAxon pka_strongest_acidic 7.82 ChemAxon pka_strongest_basic 1.83 ChemAxon iupac 2-amino-6-(1-hydroxy-2-oxopropyl)-3,4,5,6,7,8-hexahydropteridin-4-one ChemAxon average_mass 239.2312 ChemAxon mono_mass 239.101839307 ChemAxon smiles CC(=O)C(O)C1CNC2=C(N1)C(=O)NC(N)=N2 ChemAxon formula C9H13N5O3 ChemAxon inchi InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,6,12,16H,2H2,1H3,(H4,10,11,13,14,17) ChemAxon inchikey PSNIIJBQEZDDMR-UHFFFAOYSA-N ChemAxon polar_surface_area 128.84 ChemAxon refractivity 67.63 ChemAxon polarizability 22.72 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 7 ChemAxon donor_count 5 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 22879 Specdb::CMs 40146 Specdb::CMs 137509 Specdb::CMs 145243 Specdb::MsMs 316786 Specdb::MsMs 316787 Specdb::MsMs 316788 Specdb::MsMs 363145 Specdb::MsMs 363146 Specdb::MsMs 363147 Specdb::MsMs 2380536 Specdb::MsMs 2380537 Specdb::MsMs 2380538 Specdb::MsMs 2557773 Specdb::MsMs 2557774 Specdb::MsMs 2557775 Specdb::NmrOneD 99758 Specdb::NmrOneD 99759 Specdb::NmrOneD 99760 Specdb::NmrOneD 99761 Specdb::NmrOneD 99762 Specdb::NmrOneD 99763 Specdb::NmrOneD 99764 Specdb::NmrOneD 99765 Specdb::NmrOneD 99766 Specdb::NmrOneD 99767 Specdb::NmrOneD 99768 Specdb::NmrOneD 99769 Specdb::NmrOneD 99770 Specdb::NmrOneD 99771 Specdb::NmrOneD 99772 Specdb::NmrOneD 99773 Specdb::NmrOneD 99774 Specdb::NmrOneD 99775 Specdb::NmrOneD 99776 Specdb::NmrOneD 99777 FDB029613 26777299 13846017 BMDBP00379 Sepiapterin reductase Q17QK8 SPR Enzyme