1.0 2016-09-30 22:51:18 UTC 2020-04-22 15:09:46 UTC BMDB0002109 BMDB02109 Hydroxysepiapterin 3'-Hydroxysepiapterin C9H11N5O4 253.2147 253.081103865 2-amino-6-[(2S)-2,3-dihydroxypropanoyl]-1,4,7,8-tetrahydropteridin-4-one 2-amino-6-[(2S)-2,3-dihydroxypropanoyl]-7,8-dihydro-1H-pteridin-4-one 75762-47-9 NC1=NC(=O)C2=C(NCC(=N2)C(=O)[C@@H](O)CO)N1 InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,15-16H,1-2H2,(H4,10,11,13,14,18)/t4-/m0/s1 QHNIUIKIRXYAAW-BYPYZUCNSA-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 1,2-diols Acyloins Alpha-hydroxy ketones Aminopyrimidines and derivatives Azacyclic compounds Beta-hydroxy ketones Heteroaromatic compounds Hydrocarbon derivatives Ketimines Monosaccharides Organic oxides Organopnictogen compounds Primary alcohols Primary amines Propargyl-type 1,3-dipolar organic compounds Pyrimidones Secondary alcohols Secondary alkylarylamines Vinylogous amides 1,2-diol Acyloin Alcohol Alpha-hydroxy ketone Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Beta-hydroxy ketone Carbonyl group Heteroaromatic compound Hydrocarbon derivative Imine Ketimine Ketone Monosaccharide Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Primary amine Propargyl-type 1,3-dipolar organic compound Pterin Pyrimidine Pyrimidone Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine Vinylogous amide Aromatic heteropolycyclic compounds Solid logp -1.67 ALOGPS logs -2.17 ALOGPS logp -2.4 ChemAxon pka_strongest_acidic 7.93 ChemAxon pka_strongest_basic 3.16 ChemAxon iupac 2-amino-6-[(2S)-2,3-dihydroxypropanoyl]-1,4,7,8-tetrahydropteridin-4-one ChemAxon average_mass 253.2147 ChemAxon mono_mass 253.081103865 ChemAxon smiles NC1=NC(=O)C2=C(NCC(=N2)C(=O)[C@@H](O)CO)N1 ChemAxon formula C9H11N5O4 ChemAxon inchi InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,15-16H,1-2H2,(H4,10,11,13,14,18)/t4-/m0/s1 ChemAxon inchikey QHNIUIKIRXYAAW-BYPYZUCNSA-N ChemAxon polar_surface_area 149.4 ChemAxon refractivity 69.04 ChemAxon polarizability 23.17 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 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 11391 Specdb::CMs 38274 Specdb::CMs 137278 Specdb::CMs 145012 Specdb::MsMs 291142 Specdb::MsMs 291143 Specdb::MsMs 291144 Specdb::MsMs 330979 Specdb::MsMs 330980 Specdb::MsMs 330981 Specdb::MsMs 2816806 Specdb::MsMs 2816807 Specdb::MsMs 2816808 Specdb::MsMs 2888116 Specdb::MsMs 2888117 Specdb::MsMs 2888118 Specdb::NmrOneD 109418 Specdb::NmrOneD 109419 Specdb::NmrOneD 109420 Specdb::NmrOneD 109421 Specdb::NmrOneD 109422 Specdb::NmrOneD 109423 Specdb::NmrOneD 109424 Specdb::NmrOneD 109425 Specdb::NmrOneD 109426 Specdb::NmrOneD 109427 Specdb::NmrOneD 109428 Specdb::NmrOneD 109429 Specdb::NmrOneD 109430 Specdb::NmrOneD 109431 Specdb::NmrOneD 109432 Specdb::NmrOneD 109433 Specdb::NmrOneD 109434 Specdb::NmrOneD 109435 Specdb::NmrOneD 109436 Specdb::NmrOneD 109437 FDB022849 169765 195856 166568 6491