1.0 2010-04-08 22:13:50 UTC 2019-11-26 03:16:26 UTC FDB018638 Wybutoxine Constituent of phenylalanine tRNA of beef, chicken, calf and rat livers. Wybutoxine is found in animal foods. Methyl 4,9-dihydro-b-hydroperoxy-a-[(methoxycarbonyl)amino]-4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purine-7-butanoate, 9CI Peroxy-y-base Peroxywybutine C16H20N6O7 408.366 408.139347024 methyl 4-{4,6-dimethyl-9-oxo-1H,4H,9H-imidazo[1,2-a]purin-7-yl}-3-hydroperoxy-2-[(methoxycarbonyl)amino]butanoate methyl 4-{4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purin-7-yl}-3-hydroperoxy-2-[(methoxycarbonyl)amino]butanoate 36238-44-5 COC(=O)NC(C(CC1=C(C)N=C2N1C(=O)C1=C(N=CN1)N2C)OO)C(=O)OC InChI=1S/C16H20N6O7/c1-7-8(5-9(29-26)10(14(24)27-3)20-16(25)28-4)22-13(23)11-12(18-6-17-11)21(2)15(22)19-7/h6,9-10,26H,5H2,1-4H3,(H,17,18)(H,20,25) FRYWGCQTDZARGT-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Alpha amino acid esters Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds 6-oxopurines Alkyl hydroperoxides Azacyclic compounds Carbonyl compounds Fatty acid esters Heteroaromatic compounds Hydrocarbon derivatives Hypoxanthines Imidazo[1,2-a]pyrimidines Lactams Methyl esters Methylcarbamates Monocarboxylic acids and derivatives N-substituted imidazoles Organic carbonic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Peroxols Pyrimidones Vinylogous amides 6-oxopurine Alkyl hydroperoxide Alpha-amino acid ester Aromatic heteropolycyclic compound Azacycle Azole Carbamic acid ester Carbonic acid derivative Carbonyl group Carboxylic acid ester Fatty acid ester Fatty acyl Heteroaromatic compound Hydrocarbon derivative Hydroperoxide Hypoxanthine Imidazo[1,2-a]pyrimidine Imidazole Imidazopyrimidine Lactam Methyl ester Methylcarbamate Monocarboxylic acid or derivatives N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Peroxol Purine Pyrimidine Pyrimidone Vinylogous amide logp 0.55 ALOGPS logs -2.20 ALOGPS solubility 2.60e+00 g/l ALOGPS logp -0.87 ChemAxon pka_strongest_acidic 10.37 ChemAxon pka_strongest_basic 0.51 ChemAxon iupac methyl 4-{4,6-dimethyl-9-oxo-1H,4H,9H-imidazo[1,2-a]purin-7-yl}-3-hydroperoxy-2-[(methoxycarbonyl)amino]butanoate ChemAxon average_mass 408.366 ChemAxon mono_mass 408.139347024 ChemAxon smiles COC(=O)NC(C(CC1=C(C)N=C2N1C(=O)C1=C(N=CN1)N2C)OO)C(=O)OC ChemAxon formula C16H20N6O7 ChemAxon inchi InChI=1S/C16H20N6O7/c1-7-8(5-9(29-26)10(14(24)27-3)20-16(25)28-4)22-13(23)11-12(18-6-17-11)21(2)15(22)19-7/h6,9-10,26H,5H2,1-4H3,(H,17,18)(H,20,25) ChemAxon inchikey FRYWGCQTDZARGT-UHFFFAOYSA-N ChemAxon polar_surface_area 160.9 ChemAxon refractivity 95.68 ChemAxon polarizability 39.64 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 8 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8126 Specdb::MsMs 8127 Specdb::MsMs 8128 Specdb::MsMs 14798 Specdb::MsMs 14799 Specdb::MsMs 14800 Specdb::MsMs 2676726 Specdb::MsMs 2676727 Specdb::MsMs 2676728 Specdb::MsMs 3028275 Specdb::MsMs 3028276 Specdb::MsMs 3028277 Specdb::CMs 17662 Specdb::CMs 132082 Specdb::CMs 139816 Specdb::NmrOneD 31302 Specdb::NmrOneD 31303 Specdb::NmrOneD 31304 Specdb::NmrOneD 31305 Specdb::NmrOneD 31306 Specdb::NmrOneD 31307 Specdb::NmrOneD 31308 Specdb::NmrOneD 31309 Specdb::NmrOneD 31310 Specdb::NmrOneD 31311 Specdb::NmrOneD 31312 Specdb::NmrOneD 31313 Specdb::NmrOneD 31314 Specdb::NmrOneD 31315 Specdb::NmrOneD 31316 Specdb::NmrOneD 31317 Specdb::NmrOneD 31318 Specdb::NmrOneD 31319 Specdb::NmrOneD 31320 Specdb::NmrOneD 31321 HMDB39126 #<Reference:0x000055ce31da7ed8>