1.0 2010-04-08 22:06:01 UTC 2019-11-26 02:59:42 UTC FDB003961 N-6-Isopent-2-enyl-adenosine N-6-isopent-2-enyl-adenosine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). N-6-isopent-2-enyl-adenosine can be found in wild celery, which makes N-6-isopent-2-enyl-adenosine a potential biomarker for the consumption of this food product. C15H21N5O4 335.364 335.159354176 (2S,3R,4S,5S)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol (2S,3R,4S,5S)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolane-3,4-diol [H][C@@]1(CO)O[C@]([H])(N2C=NC3=C(NCC=C(C)C)N=CN=C23)[C@@]([H])(O)[C@@]1([H])O InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m0/s1 USVMJSALORZVDV-OXUWNYNTSA-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 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 Tetrahydrofurans 6-alkylaminopurine 6-aminopurine Alcohol Amine Aminopyrimidine Aromatic heteropolycyclic compound 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 Oxacycle Pentose monosaccharide Primary alcohol Purine Purine nucleoside Pyrimidine Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine Tetrahydrofuran logp 0.25 ALOGPS logs -1.90 ALOGPS solubility 4.23e+00 g/l ALOGPS logp -0.43 ChemAxon pka_strongest_acidic 12.45 ChemAxon pka_strongest_basic 4.85 ChemAxon iupac (2S,3R,4S,5S)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol ChemAxon average_mass 335.364 ChemAxon mono_mass 335.159354176 ChemAxon smiles [H][C@@]1(CO)O[C@]([H])(N2C=NC3=C(NCC=C(C)C)N=CN=C23)[C@@]([H])(O)[C@@]1([H])O ChemAxon formula C15H21N5O4 ChemAxon inchi InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m0/s1 ChemAxon inchikey USVMJSALORZVDV-OXUWNYNTSA-N ChemAxon polar_surface_area 125.55 ChemAxon refractivity 87.81 ChemAxon polarizability 35.02 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 82149 Specdb::MsMs 82150 Specdb::MsMs 82151 Specdb::MsMs 143430 Specdb::MsMs 143431 Specdb::MsMs 143432 Specdb::MsMs 3599714 Specdb::MsMs 3599715 Specdb::MsMs 3599716 Specdb::MsMs 3599717 Specdb::MsMs 3599718 Specdb::MsMs 3599719 Wild celery Type 1 specific Apium graveolens 4045