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 ALOGPS logs -2.26 ALOGPS solubility 2.70e+00 g/l ALOGPS logp -4.2 ChemAxon pka_strongest_acidic 2.58 ChemAxon pka_strongest_basic 4.87 ChemAxon 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 ChemAxon average_mass 492.3346 ChemAxon mono_mass 492.100592056 ChemAxon 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 ChemAxon formula C15H21N6O11P ChemAxon 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 ChemAxon inchikey GHLUPQUHEIJRCU-DWVDDHQFSA-N ChemAxon polar_surface_area 265.19 ChemAxon refractivity 103.86 ChemAxon polarizability 42.07 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 14 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon 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