2.0 2012-05-31 14:34:07 -0600 2015-06-03 17:19:35 -0600 ECMDB20226 M2MDB001071 2-Hydroxydeoxyadenosine 5'-triphosphate 2-hydroxydeoxyadenosine 5'-triphosphate is a member of the chemical class known as Purine 2'-deoxyribonucleoside Triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking an hydroxyl group at position 2. 2-Hydroxydeoxyadenosine 5'-triphosphoric acid 2-HYDROXYDEOXYADENOSINE-5-TRIPHOSPHATE 2-HYDROXYDEOXYADENOSINE-5-triphosphoric acid C10H12N5O13P3 503.1493 502.964445031 6-amino-9-[4-hydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)oxolan-2-yl]-9H-purin-2-olate 6-amino-9-[4-hydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)oxolan-2-yl]purin-2-olate NC1=C2N=CN(C3CC(O)C(COP([O-])(=O)OP(O)(=O)OP([O-])([O-])=O)O3)C2=NC([O-])=N1 InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4 UOACBPRDWRDEHJ-UHFFFAOYSA-J Cytoplasm Periplasm logp -0.75 ALOGPS logs -2.08 ALOGPS solubility 4.84e+00 g/l ALOGPS logp -3.7 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 1.59 ChemAxon iupac 6-amino-9-[4-hydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)oxolan-2-yl]-9H-purin-2-olate ChemAxon average_mass 503.1493 ChemAxon mono_mass 502.964445031 ChemAxon smiles NC1=C2N=CN(C3CC(O)C(COP([O-])(=O)OP(O)(=O)OP([O-])([O-])=O)O3)C2=NC([O-])=N1 ChemAxon formula C10H12N5O13P3 ChemAxon inchi InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4 ChemAxon inchikey UOACBPRDWRDEHJ-UHFFFAOYSA-J ChemAxon polar_surface_area 290.45 ChemAxon refractivity 103.42 ChemAxon polarizability 37.9 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 14 ChemAxon donor_count 3 ChemAxon physiological_charge -3 ChemAxon formal_charge -4 ChemAxon Collection of Reactions without pathways PW001891 Metabolic Specdb::NmrOneD 333538 Specdb::NmrOneD 333539 Specdb::NmrOneD 333540 Specdb::NmrOneD 333541 Specdb::NmrOneD 333542 Specdb::NmrOneD 333543 Specdb::NmrOneD 333544 Specdb::NmrOneD 333545 Specdb::NmrOneD 333546 Specdb::NmrOneD 333547 Specdb::NmrOneD 333548 Specdb::NmrOneD 333549 Specdb::NmrOneD 333550 Specdb::NmrOneD 333551 Specdb::NmrOneD 333552 Specdb::NmrOneD 333553 Specdb::NmrOneD 333554 Specdb::NmrOneD 333555 Specdb::NmrOneD 333556 Specdb::NmrOneD 333557 Specdb::MsMs 24695 Specdb::MsMs 24696 Specdb::MsMs 24697 Specdb::MsMs 31253 Specdb::MsMs 31254 Specdb::MsMs 31255 25202902 2-HYDROXYDEOXYADENOSINE-5-TRIPHOSPHATE Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. 21097882 van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. 17765195 CTP pyrophosphohydrolase P77788 NUDG_ECOLI nudG http://ecmdb.ca/proteins/P77788.xml 2-Hydroxydeoxyadenosine 5'-triphosphate + Water > 2-hydroxydeoxyadenosine 5'-monophosphate + Pyrophosphate RXN0-6957 Water + 2-Hydroxydeoxyadenosine 5'-triphosphate > Pyrophosphate + 2-hydroxy-dAMP PW_R005889