1.0 2016-09-30 22:51:04 UTC 2020-04-22 15:09:43 UTC BMDB0002089 BMDB02089 N-Ribosylhistidine His-R N(Tau)-ribosylhistidine (2S)-2-Amino-3-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazol-4-yl}propanoate C11H17N3O6 287.2692 287.111735291 (2S)-2-amino-3-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazol-4-yl}propanoic acid his-R 98379-91-0 N[C@@H](CC1=CN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O InChI=1S/C11H17N3O6/c12-6(11(18)19)1-5-2-14(4-13-5)10-9(17)8(16)7(3-15)20-10/h2,4,6-10,15-17H,1,3,12H2,(H,18,19)/t6-,7+,8+,9+,10+/m0/s1 TTYCFBAOLXCFAB-VAPHQMJDSA-N belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives Amino acids Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidazole ribonucleosides and ribonucleotides Imidazolyl carboxylic acids and derivatives L-alpha-amino acids Monoalkylamines Monocarboxylic acids and derivatives N-substituted imidazoles Organic oxides Organopnictogen compounds Oxacyclic compounds Pentoses Primary alcohols Secondary alcohols Tetrahydrofurans Alcohol Alpha-amino acid Amine Amino acid Aralkylamine Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Carboxylic acid Glycosyl compound Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazole ribonucleoside Imidazolyl carboxylic acid derivative L-alpha-amino acid Monocarboxylic acid or derivatives Monosaccharide N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose monosaccharide Primary alcohol Primary aliphatic amine Primary amine Secondary alcohol Tetrahydrofuran Aromatic heteromonocyclic compounds Solid logp -2.96 ALOGPS logs -1.16 ALOGPS logp -4.9 ChemAxon pka_strongest_acidic 1.53 ChemAxon pka_strongest_basic 9.24 ChemAxon iupac (2S)-2-amino-3-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazol-4-yl}propanoic acid ChemAxon average_mass 287.2692 ChemAxon mono_mass 287.111735291 ChemAxon smiles N[C@@H](CC1=CN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O ChemAxon formula C11H17N3O6 ChemAxon inchi InChI=1S/C11H17N3O6/c12-6(11(18)19)1-5-2-14(4-13-5)10-9(17)8(16)7(3-15)20-10/h2,4,6-10,15-17H,1,3,12H2,(H,18,19)/t6-,7+,8+,9+,10+/m0/s1 ChemAxon inchikey TTYCFBAOLXCFAB-VAPHQMJDSA-N ChemAxon polar_surface_area 151.06 ChemAxon refractivity 64.09 ChemAxon polarizability 27.15 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 10289 Specdb::CMs 38261 Specdb::CMs 131114 Specdb::CMs 138848 Specdb::MsMs 65901 Specdb::MsMs 65902 Specdb::MsMs 65903 Specdb::MsMs 123351 Specdb::MsMs 123352 Specdb::MsMs 123353 Specdb::MsMs 2436121 Specdb::MsMs 2436122 Specdb::MsMs 2436123 Specdb::MsMs 2526069 Specdb::MsMs 2526070 Specdb::MsMs 2526071 Specdb::NmrOneD 109298 Specdb::NmrOneD 109299 Specdb::NmrOneD 109300 Specdb::NmrOneD 109301 Specdb::NmrOneD 109302 Specdb::NmrOneD 109303 Specdb::NmrOneD 109304 Specdb::NmrOneD 109305 Specdb::NmrOneD 109306 Specdb::NmrOneD 109307 Specdb::NmrOneD 109308 Specdb::NmrOneD 109309 Specdb::NmrOneD 109310 Specdb::NmrOneD 109311 Specdb::NmrOneD 109312 Specdb::NmrOneD 109313 Specdb::NmrOneD 109314 Specdb::NmrOneD 109315 Specdb::NmrOneD 109316 Specdb::NmrOneD 109317 FDB022840 112711 126923 90055 6481