2.0 2012-05-31 14:26:26 -0600 2015-06-03 17:19:16 -0600 ECMDB20080 M2MDB000929 3'-Phosphoadenylylselenate 3'-phosphoadenylylselenate is a member of the chemical class known as Purine Ribonucleoside 3',5'-Bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety. 3'-Phosphoadenosine-5'-phosphoselanate 3'-Phosphoadenosine-5'-phosphoselanic acid 3'-Phosphoadenylylselenic acid C10H15N5O13P2Se 554.16 554.930680443 [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]selenonic acid 3'-phosphoadenylylselenate NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1 InChI=1S/C10H15N5O13P2Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1 AZRLZPIFEZUZLW-KQYNXXCUSA-N Solid Cytoplasm Periplasm logp -1.07 ALOGPS logs -2.28 ALOGPS solubility 2.91e+00 g/l ALOGPS logp -7 ChemAxon pka_strongest_acidic 0.8 ChemAxon pka_strongest_basic 4.94 ChemAxon iupac [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]selenonic acid ChemAxon average_mass 554.16 ChemAxon mono_mass 554.930680443 ChemAxon smiles NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1 ChemAxon formula C10H15N5O13P2Se ChemAxon inchi InChI=1S/C10H15N5O13P2Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1 ChemAxon inchikey AZRLZPIFEZUZLW-KQYNXXCUSA-N ChemAxon polar_surface_area 275.97 ChemAxon refractivity 102.29 ChemAxon polarizability 39.86 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 14 ChemAxon donor_count 6 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14865 Specdb::CMs 39545 Specdb::CMs 281810 Specdb::CMs 337711 Specdb::CMs 337712 Specdb::CMs 337713 Specdb::CMs 337714 Specdb::CMs 337715 Specdb::CMs 337716 Specdb::CMs 337717 Specdb::NmrOneD 150760 Specdb::NmrOneD 150761 Specdb::NmrOneD 150762 Specdb::NmrOneD 150763 Specdb::NmrOneD 150764 Specdb::NmrOneD 150765 Specdb::NmrOneD 150766 Specdb::NmrOneD 150767 Specdb::NmrOneD 150768 Specdb::NmrOneD 150769 Specdb::NmrOneD 150770 Specdb::NmrOneD 150771 Specdb::NmrOneD 150772 Specdb::NmrOneD 150773 Specdb::NmrOneD 150774 Specdb::NmrOneD 150775 Specdb::NmrOneD 150776 Specdb::NmrOneD 150777 Specdb::NmrOneD 150778 Specdb::NmrOneD 150779 Specdb::MsMs 27704 Specdb::MsMs 27705 Specdb::MsMs 27706 Specdb::MsMs 34262 Specdb::MsMs 34263 Specdb::MsMs 34264 Specdb::MsMs 2769878 Specdb::MsMs 2769879 Specdb::MsMs 2769880 Specdb::MsMs 2908449 Specdb::MsMs 2908450 Specdb::MsMs 2908451 24892762 C05696 Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. 22080510 Adenylyl-sulfate kinase P0A6J1 CYSC_ECOLI cysC http://ecmdb.ca/proteins/P0A6J1.xml Adenosine triphosphate + Adenylylselenate <> ADP + 3'-Phosphoadenylylselenate R04928