1.0 2016-10-03 18:34:46 UTC 2020-04-22 15:49:14 UTC BMDB0012240 BMDB12240 Isopentenyladenine-9-N-glucoside C17H25N5O4 363.4115 363.190654313 (2R,3S,4S,5R,6S)-2-ethyl-6-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxane-3,4,5-triol (2R,3S,4S,5R,6S)-2-ethyl-6-{6-[(3-methylbut-2-en-1-yl)amino]purin-9-yl}oxane-3,4,5-triol CC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2NCC=C(C)C InChI=1S/C17H25N5O4/c1-4-10-12(23)13(24)14(25)17(26-10)22-8-21-11-15(18-6-5-9(2)3)19-7-20-16(11)22/h5,7-8,10,12-14,17,23-25H,4,6H2,1-3H3,(H,18,19,20)/t10-,12-,13+,14-,17+/m1/s1 MIBAUVZDWWWONW-HFVZKWEFSA-N belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosylamines 6-alkylaminopurines Aminopyrimidines and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monosaccharides N-substituted imidazoles Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Secondary alcohols Secondary alkylarylamines 6-alkylaminopurine 6-aminopurine Alcohol Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monosaccharide N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Purine Pyrimidine Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine Aromatic heteropolycyclic compounds Solid logp 0.79 ALOGPS logs -2.19 ALOGPS logp 0.51 ChemAxon pka_strongest_acidic 12.38 ChemAxon pka_strongest_basic 4.85 ChemAxon iupac (2R,3S,4S,5R,6S)-2-ethyl-6-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxane-3,4,5-triol ChemAxon average_mass 363.4115 ChemAxon mono_mass 363.190654313 ChemAxon smiles CC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2NCC=C(C)C ChemAxon formula C17H25N5O4 ChemAxon inchi InChI=1S/C17H25N5O4/c1-4-10-12(23)13(24)14(25)17(26-10)22-8-21-11-15(18-6-5-9(2)3)19-7-20-16(11)22/h5,7-8,10,12-14,17,23-25H,4,6H2,1-3H3,(H,18,19,20)/t10-,12-,13+,14-,17+/m1/s1 ChemAxon inchikey MIBAUVZDWWWONW-HFVZKWEFSA-N ChemAxon polar_surface_area 125.55 ChemAxon refractivity 96.75 ChemAxon polarizability 38.17 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 310702 Specdb::MsMs 310703 Specdb::MsMs 310704 Specdb::MsMs 355510 Specdb::MsMs 355511 Specdb::MsMs 355512 Specdb::CMs 20069 Specdb::CMs 39879 FDB028882 53481394 CPD-4603