1.0 2016-10-03 18:22:50 UTC 2020-04-22 15:45:56 UTC BMDB0011683 BMDB11683 Molybdopterin precursor Z Precursor Z C10H12N5O7P 345.208 345.047434744 2-amino-6-(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl)-4,6,7,8-tetrahydropteridin-4-one 2-amino-6-(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl)-7,8-dihydro-6H-pteridin-4-one NC1=NC(=O)C2=NC(CNC2=N1)C(=O)C1OP(O)(=O)OCC1O InChI=1S/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,16H,1-2H2,(H,19,20)(H3,11,12,14,15,18) YQGTWNYNWXGPDP-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 Imidolactams Ketones Organic oxides Organic phosphoric acids and derivatives Oxacyclic compounds Primary amines Pyrimidones Secondary alcohols Vinylogous amides Alcohol Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Carbonyl group Heteroaromatic compound Hydrocarbon derivative Imidolactam Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organonitrogen compound Organooxygen compound Oxacycle Primary amine Pterin Pyrimidine Pyrimidone Secondary alcohol Vinylogous amide Aromatic heteropolycyclic compounds Solid logp -1.61 ALOGPS logs -1.86 ALOGPS logp -2.6 ChemAxon pka_strongest_acidic 1.77 ChemAxon pka_strongest_basic 3.34 ChemAxon iupac 2-amino-6-(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl)-4,6,7,8-tetrahydropteridin-4-one ChemAxon average_mass 345.208 ChemAxon mono_mass 345.047434744 ChemAxon smiles NC1=NC(=O)C2=NC(CNC2=N1)C(=O)C1OP(O)(=O)OCC1O ChemAxon formula C10H12N5O7P ChemAxon inchi InChI=1S/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,16H,1-2H2,(H,19,20)(H3,11,12,14,15,18) ChemAxon inchikey YQGTWNYNWXGPDP-UHFFFAOYSA-N ChemAxon polar_surface_area 185.26 ChemAxon refractivity 70.87 ChemAxon polarizability 28.93 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 10 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 162640 Specdb::MsMs 1250494 Specdb::MsMs 1250495 Specdb::MsMs 1250496 Specdb::MsMs 1365787 Specdb::MsMs 1365788 Specdb::MsMs 1365789 Specdb::MsMs 2277009 Specdb::MsMs 2277010 Specdb::MsMs 2277011 Specdb::MsMs 3087913 Specdb::MsMs 3087914 Specdb::MsMs 3087915 Specdb::NmrOneD 93972 Specdb::NmrOneD 93973 Specdb::NmrOneD 93974 Specdb::NmrOneD 93975 Specdb::NmrOneD 93976 Specdb::NmrOneD 93977 Specdb::NmrOneD 93978 Specdb::NmrOneD 93979 Specdb::NmrOneD 93980 Specdb::NmrOneD 93981 Specdb::NmrOneD 93982 Specdb::NmrOneD 93983 Specdb::NmrOneD 93984 Specdb::NmrOneD 93985 Specdb::NmrOneD 93986 Specdb::NmrOneD 93987 Specdb::NmrOneD 93988 Specdb::NmrOneD 93989 Specdb::NmrOneD 93990 Specdb::NmrOneD 93991 FDB028370 74886369 53481028 189031