1.0 2010-04-08 22:04:57 UTC 2025-11-18 22:31:04 UTC FDB001402 2-Methylthioribosyl-trans-zeatin 2-methylthioribosyl-trans-zeatin, also known as wy-14,643 or cxpta, is a member of the class of compounds known as aryl thioethers. Aryl thioethers are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2-methylthioribosyl-trans-zeatin is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 2-methylthioribosyl-trans-zeatin can be found in common pea and common wheat, which makes 2-methylthioribosyl-trans-zeatin a potential biomarker for the consumption of these food products. ((4-Chloro-6-(2,3-xylidino)-2-pyrimidinyl)thio)acetic acid (4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio) acetic acid (4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid [4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio]acetic Acid 2-Methylthioribosylzeatin 4-CHLORO-6-(2,3-XYLIDINO)-2-PYRIMIDINYLTHIOACETIC ACID 4-chloro-6-(2,3-xylidinyl)-2-pyrimidinylthioacetic acid Acido pirinixico Acidum pirinixicum Cxpta Pirinixic acid Pirinixic acid [inn] Pirnixic acid trans-Methylthioribosylzeatin C14H14ClN3O2S 323.798 323.049525104 2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid pirinixic acid 53274-45-6 CC1=C(C)C(NC2=CC(Cl)=NC(SCC(O)=O)=N2)=CC=C1 InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18) SZRPDCCEHVWOJX-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Aryl thioethers Organic compounds Organosulfur compounds Thioethers Aryl thioethers Aromatic heteromonocyclic compounds Alkylarylthioethers Aryl chlorides Azacyclic compounds Carbonyl compounds Carboxylic acids Halopyrimidines Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Imidolactams Monocarboxylic acids and derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Sulfenyl compounds o-Xylenes Alkylarylthioether Aromatic heteromonocyclic compound Aryl chloride Aryl halide Aryl thioether Azacycle Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Halopyrimidine Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Imidolactam Monocarboxylic acid or derivatives Monocyclic benzene moiety O-xylene Organic nitrogen compound Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrimidine Sulfenyl compound Xylene aryl sulfide organochlorine compound pyrimidines logp 3.79 ALOGPS logs -4.55 ALOGPS solubility 9.05e-03 g/l ALOGPS logp 4.11 ChemAxon pka_strongest_acidic 3.25 ChemAxon pka_strongest_basic 2.02 ChemAxon iupac 2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid ChemAxon average_mass 323.798 ChemAxon mono_mass 323.049525104 ChemAxon smiles CC1=C(C)C(NC2=CC(Cl)=NC(SCC(O)=O)=N2)=CC=C1 ChemAxon formula C14H14ClN3O2S ChemAxon inchi InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18) ChemAxon inchikey SZRPDCCEHVWOJX-UHFFFAOYSA-N ChemAxon polar_surface_area 75.11 ChemAxon refractivity 86.41 ChemAxon polarizability 32.07 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 3543 Specdb::NmrOneD 3679 Specdb::CMs 107949 Specdb::CMs 120419 Specdb::CMs 957134 Specdb::CMs 957135 Specdb::CMs 957136 Specdb::CMs 957137 Specdb::MsMs 53076 Specdb::MsMs 53077 Specdb::MsMs 53078 Specdb::MsMs 131307 Specdb::MsMs 131308 Specdb::MsMs 131309 Specdb::MsMs 2227035 Specdb::MsMs 2227695 Specdb::MsMs 2229363 Specdb::MsMs 2230088 Specdb::MsMs 2231676 Specdb::MsMs 2232487 Specdb::MsMs 2232529 Specdb::MsMs 2234084 Specdb::MsMs 2234836 Specdb::MsMs 2252857 Specdb::MsMs 2252940 Specdb::MsMs 2253503 Specdb::MsMs 2253602 Specdb::MsMs 2255020 Specdb::MsMs 2255584 Common pea Type 1 specific Pisum sativum 3888 Common wheat Type 1 specific Triticum aestivum 4565