1.0 2011-09-21 00:22:51 UTC 2015-07-21 06:57:27 UTC FDB022985 Urothion Urothion is a normal molybdenum cofactor metabolite, a yellowish sulfur-containing pteridine derivative isolated from human urine. It is optically active with one chiral center (PMID: 8690716). Urothion is deficient in patients with molybdenum cofactor deficiency (PMID: 6960353) [HMDB] (R)-(8CI)-2-amino-7-(1,2-dihydroxyethyl)-6-(methylthio)-thieno[3,2-g]pteridin-4(1H)-one Urothion Urothione C11H11N5O3S2 325.367 325.030330623 2-amino-7-(1,2-dihydroxyethyl)-6-(methylsulfanyl)-1H,4H-thieno[3,2-g]pteridin-4-one 2-amino-7-(1,2-dihydroxyethyl)-6-(methylsulfanyl)-1H-thieno[3,2-g]pteridin-4-one 19295-31-9 CSC1=C(SC2=C1N=C1C(=O)N=C(N)NC1=N2)C(O)CO InChI=1S/C11H11N5O3S2/c1-20-7-4-10(21-6(7)3(18)2-17)14-8-5(13-4)9(19)16-11(12)15-8/h3,17-18H,2H2,1H3,(H3,12,14,15,16,19) RPUOVNROVSNPBD-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. Pterins and derivatives Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Aromatic heteropolycyclic compounds 1,2-diols Alkylarylthioethers Aminopyrimidines and derivatives Aromatic alcohols Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary alcohols Primary amines Pyrazines Pyrimidones Secondary alcohols Sulfenyl compounds Thiophenes Vinylogous amides 1,2-diol Alcohol Alkylarylthioether Amine Aminopyrimidine Aromatic alcohol Aromatic heteropolycyclic compound Aryl thioether Azacycle Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary alcohol Primary amine Pterin Pyrazine Pyrimidine Pyrimidone Secondary alcohol Sulfenyl compound Thioether Thiophene Vinylogous amide Liquid logp 0.09 ALOGPS logs -3.23 ALOGPS solubility 1.93e-01 g/l ALOGPS logp 0.55 ChemAxon pka_strongest_acidic 7.61 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac 2-amino-7-(1,2-dihydroxyethyl)-6-(methylsulfanyl)-1H,4H-thieno[3,2-g]pteridin-4-one ChemAxon average_mass 325.367 ChemAxon mono_mass 325.030330623 ChemAxon smiles CSC1=C(SC2=C1N=C1C(=O)N=C(N)NC1=N2)C(O)CO ChemAxon formula C11H11N5O3S2 ChemAxon inchi InChI=1S/C11H11N5O3S2/c1-20-7-4-10(21-6(7)3(18)2-17)14-8-5(13-4)9(19)16-11(12)15-8/h3,17-18H,2H2,1H3,(H3,12,14,15,16,19) ChemAxon inchikey RPUOVNROVSNPBD-UHFFFAOYSA-N ChemAxon polar_surface_area 133.72 ChemAxon refractivity 79.63 ChemAxon polarizability 31.25 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25524 Specdb::CMs 38400 Specdb::CMs 135914 Specdb::CMs 143648 Specdb::MsMs 322573 Specdb::MsMs 322574 Specdb::MsMs 322575 Specdb::MsMs 370513 Specdb::MsMs 370514 Specdb::MsMs 370515 Specdb::MsMs 2370047 Specdb::MsMs 2370048 Specdb::MsMs 2370049 Specdb::MsMs 2569433 Specdb::MsMs 2569434 Specdb::MsMs 2569435 HMDB02377 #<Reference:0x000055ce31f09268> #<Reference:0x000055ce31f090b0> #<Reference:0x000055ce31f08ed0> #<Reference:0x000055ce31f08d18> #<Reference:0x000055ce31f08b38> 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