2.0
2015-06-04 15:18:54 -0600
2015-08-05 16:22:04 -0600
ECMDB23796
M2MDB004367
L-Threonylcarbamoyladenylate
A threonine derivative that is L-threonine in which one of the amino hydrogens is substituted by and adenyloxycarbonyl group
L-Threonylcarbamoyl-AMP
L-Threonylcarbamoyladenylic acid
N-(Adenyloxycarbonyl)-L-threnine
TC-AMP
C15H21N6O11P
492.3346
492.100592056
(2S,3R)-2-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)methylidene}amino)-3-hydroxybutanoic acid
(2S,3R)-2-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)(hydroxy)methylidene]amino}-3-hydroxybutanoic acid
[H][C@](C)(O)[C@]([H])(N=C(O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C(O)=O
InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1
GHLUPQUHEIJRCU-DWVDDHQFSA-N
logp
-2.01
logs
-2.26
solubility
2.70e+00 g/l
logp
-4.2
pka_strongest_acidic
2.58
pka_strongest_basic
4.87
iupac
(2S,3R)-2-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)methylidene}amino)-3-hydroxybutanoic acid
average_mass
492.3346
mono_mass
492.100592056
smiles
[H][C@](C)(O)[C@]([H])(N=C(O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C(O)=O
formula
C15H21N6O11P
inchi
InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1
inchikey
GHLUPQUHEIJRCU-DWVDDHQFSA-N
polar_surface_area
265.19
refractivity
103.86
polarizability
42.07
rotatable_bond_count
9
acceptor_count
14
donor_count
7
physiological_charge
-2
formal_charge
0
Specdb::CMs
1083538
Specdb::NmrOneD
342828
Specdb::NmrOneD
342829
Specdb::NmrOneD
342830
Specdb::NmrOneD
342831
Specdb::NmrOneD
342832
Specdb::NmrOneD
342833
Specdb::NmrOneD
342834
Specdb::NmrOneD
342835
Specdb::NmrOneD
342836
Specdb::NmrOneD
342837
Specdb::NmrOneD
342838
Specdb::NmrOneD
342839
Specdb::NmrOneD
342840
Specdb::NmrOneD
342841
Specdb::NmrOneD
342842
Specdb::NmrOneD
342843
Specdb::NmrOneD
342844
Specdb::NmrOneD
342845
Specdb::NmrOneD
342846
Specdb::NmrOneD
342847
Specdb::MsMs
23498
Specdb::MsMs
23499
Specdb::MsMs
23500
Specdb::MsMs
30296
Specdb::MsMs
30297
Specdb::MsMs
30298
C20641
tRNA N6-adenosine threonylcarbamoyltransferase
P05852
TSAD_ECOLI
tsaD
http://ecmdb.ca/proteins/P05852.xml
Threonylcarbamoyl-AMP synthase
P45748
TSAC_ECOLI
tsaC
http://ecmdb.ca/proteins/P45748.xml
L-Threonylcarbamoyladenylate <> Adenosine monophosphate
R10648
L-Threonine + Adenosine triphosphate + Hydrogen carbonate <> L-Threonylcarbamoyladenylate + Pyrophosphate + Water
R10463
L-Threonine + Adenosine triphosphate + Hydrogen carbonate <> L-Threonylcarbamoyladenylate + Pyrophosphate + Water
L-Threonylcarbamoyladenylate <> Adenosine monophosphate