1.0 2016-09-30 22:29:49 UTC 2020-04-22 15:03:19 UTC BMDB0000389 BMDB00389 2'-Deoxysepiapterin 2-Amino-7,8-dihydro-6-(1-oxopropyl)-4(1H)-pteridin 2-Amino-7,8-dihydro-6-propionyl-4(3H)-pteridinone Deoxysepiapterin Isosepiapterin C9H11N5O2 221.2159 221.091274621 2-amino-6-propanoyl-1,4,7,8-tetrahydropteridin-4-one 2-amino-6-propanoyl-7,8-dihydro-1H-pteridin-4-one 1797-87-1 CCC(=O)C1=NC2=C(NC1)NC(N)=NC2=O InChI=1S/C9H11N5O2/c1-2-5(15)4-3-11-7-6(12-4)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16) MXQYRFPIGKAGPW-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 Aminopyrimidines and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Ketimines Ketones Organic oxides Organopnictogen compounds Primary amines Propargyl-type 1,3-dipolar organic compounds Pyrimidones Secondary alkylarylamines Vinylogous amides Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Carbonyl group Heteroaromatic compound Hydrocarbon derivative Imine Ketimine Ketone Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary amine Propargyl-type 1,3-dipolar organic compound Pterin Pyrimidine Pyrimidone Secondary aliphatic/aromatic amine Secondary amine Vinylogous amide Aromatic heteropolycyclic compounds Solid logp -0.39 ALOGPS logs -2.35 ALOGPS logp -0.42 ChemAxon pka_strongest_acidic 7.93 ChemAxon pka_strongest_basic 3.16 ChemAxon iupac 2-amino-6-propanoyl-1,4,7,8-tetrahydropteridin-4-one ChemAxon average_mass 221.2159 ChemAxon mono_mass 221.091274621 ChemAxon smiles CCC(=O)C1=NC2=C(NC1)NC(N)=NC2=O ChemAxon formula C9H11N5O2 ChemAxon inchi InChI=1S/C9H11N5O2/c1-2-5(15)4-3-11-7-6(12-4)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16) ChemAxon inchikey MXQYRFPIGKAGPW-UHFFFAOYSA-N ChemAxon polar_surface_area 108.94 ChemAxon refractivity 65.93 ChemAxon polarizability 21.67 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 7 ChemAxon donor_count 3 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 24986 Specdb::CMs 161980 Specdb::MsMs 9302 Specdb::MsMs 9303 Specdb::MsMs 9304 Specdb::MsMs 15974 Specdb::MsMs 15975 Specdb::MsMs 15976 Specdb::MsMs 2385335 Specdb::MsMs 2385336 Specdb::MsMs 2385337 Specdb::MsMs 2577678 Specdb::MsMs 2577679 Specdb::MsMs 2577680 FDB022007 13628076 14055971 166566 Baur, Ralph; Sugimoto, Takashi; Pfleiderer, Wolfgang. Pteridines. LXXXV. Chemical synthesis of deoxysepiapterin and 6-acylpteridines by acyl radical substitution reactions. Helvetica Chimica Acta (1988), 71(3), 531-43.