2.0 2012-10-10 12:12:35 -0600 2015-08-05 16:22:03 -0600 ECMDB23020 M2MDB003410 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole A 1-(phosphoribosyl)imidazole having the phospho group at the 5'-position and a carboxyamino group at the 5-position on the imidazole ring C9H14N3O9P 339.1959 339.046765573 {1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}carbamic acid 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-ylcarbamic acid [H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC=C2NC(O)=O)[C@]([H])(O)[C@]1([H])O InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1 JHLXDWGVSYMXPL-XVFCMESISA-N logp -2.13 ALOGPS logs -2.11 ALOGPS solubility 2.61e+00 g/l ALOGPS logp -3.4 ChemAxon pka_strongest_acidic 1.18 ChemAxon pka_strongest_basic 5.83 ChemAxon iupac {1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}carbamic acid ChemAxon average_mass 339.1959 ChemAxon mono_mass 339.046765573 ChemAxon smiles [H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC=C2NC(O)=O)[C@]([H])(O)[C@]1([H])O ChemAxon formula C9H14N3O9P ChemAxon inchi InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1 ChemAxon inchikey JHLXDWGVSYMXPL-XVFCMESISA-N ChemAxon polar_surface_area 183.6 ChemAxon refractivity 67.45 ChemAxon polarizability 28.23 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Purine metabolism ec00230 Specdb::CMs 1083519 Specdb::EiMs 5084 Specdb::NmrOneD 286055 Specdb::NmrOneD 286056 Specdb::NmrOneD 286057 Specdb::NmrOneD 286058 Specdb::NmrOneD 286059 Specdb::NmrOneD 286060 Specdb::NmrOneD 286061 Specdb::NmrOneD 286062 Specdb::NmrOneD 286063 Specdb::NmrOneD 286064 Specdb::NmrOneD 286065 Specdb::NmrOneD 286066 Specdb::NmrOneD 286067 Specdb::NmrOneD 286068 Specdb::NmrOneD 286069 Specdb::NmrOneD 286070 Specdb::NmrOneD 286071 Specdb::NmrOneD 286072 Specdb::NmrOneD 286073 Specdb::NmrOneD 286074 Specdb::MsMs 28943 Specdb::MsMs 28944 Specdb::MsMs 28945 Specdb::MsMs 35501 Specdb::MsMs 35502 Specdb::MsMs 35503 C15667 Phosphoribosylaminoimidazole carboxylase ATPase subunit P09029 PURK_ECOLI purK http://ecmdb.ca/proteins/P09029.xml Phosphoribosylaminoimidazole carboxylase catalytic subunit P0AG18 PUR6_ECOLI purE http://ecmdb.ca/proteins/P0AG18.xml 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole > 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate Adenosine triphosphate + 5-Aminoimidazole ribonucleotide + Carbonic acid > ADP + Inorganic phosphate + 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole Adenosine triphosphate + 5-Aminoimidazole ribonucleotide + Hydrogen carbonate <> ADP + Phosphate + 5-Carboxyamino-1-(5-phospho-D-ribosyl)imidazole + 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole R07404 5-Carboxyamino-1-(5-phospho-D-ribosyl)imidazole + 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole <> 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate R07405 Adenosine triphosphate + 5 5-Aminoimidazole ribonucleotide + Hydrogen carbonate <> ADP + Phosphate +5 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole 5 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole <>5 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate 5 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole <>5 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate