1.0 2010-04-08 22:04:57 UTC 2025-11-18 22:31:04 UTC FDB001401 2-Methylthio-N6-(delta2-isopentenyl)adenosine 2-methylthio-n6-(delta2-isopentenyl)adenosine, also known as n(6)-(delta(2)-isopentenyl)-2-methylthioadenosine or 2-mtia, is a member of the class of compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. 2-methylthio-n6-(delta2-isopentenyl)adenosine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-methylthio-n6-(delta2-isopentenyl)adenosine can be found in cauliflower, which makes 2-methylthio-n6-(delta2-isopentenyl)adenosine a potential biomarker for the consumption of this food product. 2-Methyl-thio-N-6-isopentyladenosine 2-Methylthio-N-6-isopentenyladenosine 2-Methylthio-N(6)-isopentenyladenosine 2-Mtia Adenosine, N-(3-methyl-2-butenyl)-2-(methylthio)- N-(3-Methyl-2-butenyl)-2-(methylthio)adenosine N(6)-(delta(2)-Isopentenyl)-2-methylthioadenosine N6-(D2-Isopentenyl)-2-methylthioadenosine C16H23N5O4S 381.45 381.147074939 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-2-(methylsulfanyl)-9H-purin-9-yl}oxolane-3,4-diol ms2i6a 20859-00-1 CSC1=NC(NCC=C(C)C)=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1 InChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1 VZQXUWKZDSEQRR-SDBHATRESA-N belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Purine nucleosides Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Aromatic heteropolycyclic compounds 6-alkylaminopurines Alkylarylthioethers Aminopyrimidines and derivatives Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams N-substituted imidazoles Organopnictogen compounds Oxacyclic compounds Pentoses Primary alcohols Secondary alcohols Secondary alkylarylamines Sulfenyl compounds Tetrahydrofurans 6-alkylaminopurine 6-aminopurine Alcohol Alkylarylthioether Amine Aminopyrimidine Aromatic heteropolycyclic compound Aryl thioether Azacycle Azole Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monosaccharide N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Pentose monosaccharide Primary alcohol Purine Purine nucleoside Pyrimidine Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine Sulfenyl compound Tetrahydrofuran Thioether nucleoside analogue logp 0.99 ALOGPS logs -2.26 ALOGPS solubility 2.08e+00 g/l ALOGPS logp 0.88 ChemAxon pka_strongest_acidic 12.45 ChemAxon pka_strongest_basic 3.95 ChemAxon iupac (2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-2-(methylsulfanyl)-9H-purin-9-yl}oxolane-3,4-diol ChemAxon average_mass 381.45 ChemAxon mono_mass 381.147074939 ChemAxon smiles CSC1=NC(NCC=C(C)C)=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1 ChemAxon formula C16H23N5O4S ChemAxon inchi InChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1 ChemAxon inchikey VZQXUWKZDSEQRR-SDBHATRESA-N ChemAxon polar_surface_area 125.55 ChemAxon refractivity 100.51 ChemAxon polarizability 40.53 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 109209 Specdb::MsMs 109210 Specdb::MsMs 109211 Specdb::MsMs 176607 Specdb::MsMs 176608 Specdb::MsMs 176609 Specdb::MsMs 3597223 Specdb::MsMs 3597224 Specdb::MsMs 3597225 Specdb::MsMs 3597226 Specdb::MsMs 3597227 Specdb::MsMs 3597228 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715