1.0 2016-09-30 22:53:18 UTC 2020-05-11 19:57:09 UTC BMDB0002263 BMDB02263 Primapterin 7-Biopterin 7-Isobiopterin L-erythro-7-Isobiopterin Primapterin, (L-erythro)-isomer C9H11N5O3 237.2153 237.086189243 2-amino-7-(1,2-dihydroxypropyl)-1,4-dihydropteridin-4-one 2-amino-7-(1,2-dihydroxypropyl)-1H-pteridin-4-one 2582-88-9 CC(O)C(O)C1=CN=C2C(=O)N=C(N)NC2=N1 InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-5-7(12-4)13-9(10)14-8(5)17/h2-3,6,15-16H,1H3,(H3,10,12,13,14,17) LNXRKRFGNHXANN-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 1,2-diols Aminopyrimidines and derivatives Aromatic alcohols Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines Pyrazines Pyrimidones Secondary alcohols Vinylogous amides 1,2-diol Alcohol Amine Aminopyrimidine Aromatic alcohol Aromatic heteropolycyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary amine Pterin Pyrazine Pyrimidine Pyrimidone Secondary alcohol Vinylogous amide Aromatic heteropolycyclic compounds biopterins Solid logp -0.83 ALOGPS logs -1.78 ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 7.63 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac 2-amino-7-(1,2-dihydroxypropyl)-1,4-dihydropteridin-4-one ChemAxon average_mass 237.2153 ChemAxon mono_mass 237.086189243 ChemAxon smiles CC(O)C(O)C1=CN=C2C(=O)N=C(N)NC2=N1 ChemAxon formula C9H11N5O3 ChemAxon inchi InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-5-7(12-4)13-9(10)14-8(5)17/h2-3,6,15-16H,1H3,(H3,10,12,13,14,17) ChemAxon inchikey LNXRKRFGNHXANN-UHFFFAOYSA-N ChemAxon polar_surface_area 133.72 ChemAxon refractivity 58.13 ChemAxon polarizability 22.16 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 8 ChemAxon donor_count 4 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 25140 Specdb::CMs 38342 Specdb::CMs 167524 Specdb::NmrOneD 115758 Specdb::NmrOneD 115759 Specdb::NmrOneD 115760 Specdb::NmrOneD 115761 Specdb::NmrOneD 115762 Specdb::NmrOneD 115763 Specdb::NmrOneD 115764 Specdb::NmrOneD 115765 Specdb::NmrOneD 115766 Specdb::NmrOneD 115767 Specdb::NmrOneD 115768 Specdb::NmrOneD 115769 Specdb::NmrOneD 115770 Specdb::NmrOneD 115771 Specdb::NmrOneD 115772 Specdb::NmrOneD 115773 Specdb::NmrOneD 115774 Specdb::NmrOneD 115775 Specdb::NmrOneD 115776 Specdb::NmrOneD 115777 Specdb::MsMs 13055 Specdb::MsMs 13056 Specdb::MsMs 13057 Specdb::MsMs 19727 Specdb::MsMs 19728 Specdb::MsMs 19729 Specdb::MsMs 2373705 Specdb::MsMs 2373706 Specdb::MsMs 2373707 Specdb::MsMs 2564628 Specdb::MsMs 2564629 Specdb::MsMs 2564630 Epidermis Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022933 4590031 5488923 74689 6581