1.0 2016-10-03 18:12:52 UTC 2020-05-21 16:28:22 UTC BMDB0011104 BMDB11104 3-Phosphoadenylylselenate 3-Phosphoadenylylselenate belongs to the class of organic compounds 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-Phosphoadenylylselenate is possibly soluble (in water) and a strong basic compound (based on its pKa). 3-Phosphoadenylylselenate exists in all living organisms, ranging from bacteria to humans. 3-Phosphoadenylylselenate can be biosynthesized from adenylylselenate through the action of the enzyme bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1. In cattle, 3-phosphoadenylylselenate is involved in the metabolic pathway called the selenoamino acid metabolism pathway. 3'-Phosphoadenosine-5'-phosphoselenate 3'-Phosphoadenosine-5'-phosphoselenic acid 3-Phosphoadenylylselenic acid 3'-Phosphoadenosine-5'-phosphoselanate 3'-Phosphoadenylylselenate 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 belongs to the class of organic compounds 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. Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Purine ribonucleoside 3',5'-bisphosphates 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organic selenates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine ribonucleoside monophosphates Ribonucleoside 3'-phosphates Secondary alcohols Tetrahydrofurans 6-aminopurine Alcohol Alkyl phosphate Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic selenate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside monophosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Tetrahydrofuran Aromatic heteropolycyclic compounds adenosine bisphosphate organoselenium compound Solid logp -1.07 ALOGPS logs -2.28 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 number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Selenoamino Acid Metabolism SMP0087161 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::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 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 24892762 C05696 28450 FDB027887 46306 BMDBP02844 3'-phosphoadenosine 5'-phosphosulfate synthase 1 Q3T0J0 PAPSS1 Enzyme