1.0 2020-04-20 17:23:14 UTC 2020-04-21 18:02:11 UTC FDB112166 Neopterin C9H11N5O4 253.2147 253.081103865 2-amino-6-(1,2,3-trihydroxypropyl)-3,4-dihydropteridin-4-one 2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) BMQYVXCPAOLZOK-UHFFFAOYSA-N belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. Biopterins and derivatives Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Aromatic heteropolycyclic compounds Aminopyrimidines and derivatives Aromatic alcohols Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Polyols Primary alcohols Primary amines Pyrazines Pyrimidones Secondary alcohols Vinylogous amides Alcohol Amine Aminopyrimidine Aromatic alcohol Aromatic heteropolycyclic compound Azacycle Biopterin Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polyol Primary alcohol Primary amine Pyrazine Pyrimidine Pyrimidone Secondary alcohol Vinylogous amide logp -1.75 ALOGPS logs -1.61 ALOGPS solubility 6.26e+00 g/l ALOGPS logp -2.8 ChemAxon pka_strongest_acidic 9.99 ChemAxon pka_strongest_basic -2.2 ChemAxon iupac 2-amino-6-(1,2,3-trihydroxypropyl)-3,4-dihydropteridin-4-one ChemAxon average_mass 253.2147 ChemAxon mono_mass 253.081103865 ChemAxon smiles NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)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/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) ChemAxon inchikey BMQYVXCPAOLZOK-UHFFFAOYSA-N ChemAxon polar_surface_area 153.95 ChemAxon refractivity 60.11 ChemAxon polarizability 23.36 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrTwoD 1506 Specdb::NmrOneD 1564 Specdb::NmrOneD 7782 Specdb::NmrOneD 7783 Specdb::NmrOneD 7784 Specdb::NmrOneD 7785 Specdb::NmrOneD 7786 Specdb::NmrOneD 7787 Specdb::NmrOneD 7788 Specdb::NmrOneD 7789 Specdb::NmrOneD 7790 Specdb::NmrOneD 7791 Specdb::NmrOneD 7792 Specdb::NmrOneD 7793 Specdb::NmrOneD 7794 Specdb::NmrOneD 7795 Specdb::NmrOneD 7796 Specdb::NmrOneD 7797 Specdb::NmrOneD 7798 Specdb::NmrOneD 7799 Specdb::NmrOneD 7800 Specdb::NmrOneD 7801 Specdb::MsMs 1190 Specdb::MsMs 1191 Specdb::MsMs 1192 Specdb::MsMs 7688 Specdb::MsMs 7689 Specdb::MsMs 7690 Specdb::MsMs 14360 Specdb::MsMs 14361 Specdb::MsMs 14362 Specdb::MsMs 2713513 Specdb::MsMs 2713514 Specdb::MsMs 2713515 Specdb::MsMs 2964462 Specdb::MsMs 2964463 Specdb::MsMs 2964464 Specdb::CMs 18899 Specdb::CMs 37799 Specdb::CMs 119808 Specdb::CMs 169710 Specdb::CMs 994577 Specdb::CMs 994578 Specdb::CMs 994579 Specdb::CMs 994580 Specdb::CMs 994581 Specdb::CMs 994582 Specdb::CMs 994583 Specdb::CMs 994584 Specdb::CMs 994585 Specdb::CMs 994586 Specdb::CMs 994587 Specdb::CMs 994588 Specdb::CMs 994589 Specdb::CMs 994590 Specdb::CMs 994591 Specdb::CMs 994592 Specdb::CMs 994593 Specdb::CMs 994594 Specdb::CMs 994595 Specdb::CMs 994596 Specdb::CMs 994597 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823