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
logs
-2.11
solubility
2.61e+00 g/l
logp
-3.4
pka_strongest_acidic
1.18
pka_strongest_basic
5.83
iupac
{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}carbamic acid
average_mass
339.1959
mono_mass
339.046765573
smiles
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC=C2NC(O)=O)[C@]([H])(O)[C@]1([H])O
formula
C9H14N3O9P
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
inchikey
JHLXDWGVSYMXPL-XVFCMESISA-N
polar_surface_area
183.6
refractivity
67.45
polarizability
28.23
rotatable_bond_count
5
acceptor_count
10
donor_count
6
physiological_charge
-3
formal_charge
0
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