1.0 2020-03-10 17:03:32 UTC 2020-04-22 18:56:57 UTC BMDB0096242 BMDB96242 3'-phosphonato-5'-adenylyl Sulfate(4-) 3'-Phosphonato-5'-adenylyl sulfuric acid(4-) 3'-Phosphonato-5'-adenylyl sulphate(4-) 3'-Phosphonato-5'-adenylyl sulphuric acid(4-) 3'-Phosphoadenylyl sulfate 3'-Phosphonato-5'-adenylyl sulfate 3'-Phosphonato-5'-adenylyl sulfate tetraanion 3'-Phosphonatoadenosine 5'-phosphosulfate 3'-Phosphonatoadenosine 5'-phosphosulfate tetraanion 3'-Phosphonatoadenosine 5'-phosphosulfate(4-) PAPS PAPS tetraanion PAPS(4-) 3'-Phosphoadenylyl sulfuric acid 3'-Phosphoadenylyl sulphate 3'-Phosphoadenylyl sulphuric acid 3'-Phosphonato-5'-adenylyl sulfuric acid 3'-Phosphonato-5'-adenylyl sulphate 3'-Phosphonato-5'-adenylyl sulphuric acid 3'-Phosphonato-5'-adenylyl sulfuric acid tetraanion 3'-Phosphonato-5'-adenylyl sulphate tetraanion 3'-Phosphonato-5'-adenylyl sulphuric acid tetraanion 3'-Phosphonatoadenosine 5'-phosphosulfuric acid 3'-Phosphonatoadenosine 5'-phosphosulphate 3'-Phosphonatoadenosine 5'-phosphosulphuric acid 3'-Phosphonatoadenosine 5'-phosphosulfuric acid tetraanion 3'-Phosphonatoadenosine 5'-phosphosulphate tetraanion 3'-Phosphonatoadenosine 5'-phosphosulphuric acid tetraanion 3'-Phosphonatoadenosine 5'-phosphosulfuric acid(4-) 3'-Phosphonatoadenosine 5'-phosphosulphate(4-) 3'-Phosphonatoadenosine 5'-phosphosulphuric acid(4-) Phosphoadenosine phosphosulfate Phosphosulfate, phosphoadenosine Adenosine-3'-phosphate-5'-phosphosulfate Adenosine 3' phosphate 5' phosphosulfate C10H15N5O13P2S 507.26 506.986230733 [({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxysulfonic acid NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N1 InChI=1S/C10H15N5O13P2S/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) GACDQMDRPRGCTN-UHFFFAOYSA-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 sulfuric acids and derivatives 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 sulfuric acid or derivatives 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 logp -0.65 ALOGPS logs -2.00 ALOGPS logp -5.7 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic 3.94 ChemAxon iupac [({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid ChemAxon average_mass 507.26 ChemAxon mono_mass 506.986230733 ChemAxon smiles NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N1 ChemAxon formula C10H15N5O13P2S ChemAxon inchi InChI=1S/C10H15N5O13P2S/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) ChemAxon inchikey GACDQMDRPRGCTN-UHFFFAOYSA-N ChemAxon polar_surface_area 275.97 ChemAxon refractivity 94.93 ChemAxon polarizability 39.38 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 14 ChemAxon donor_count 6 ChemAxon physiological_charge -4 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 Specdb::MsMs 1309024 Specdb::MsMs 1309025 Specdb::MsMs 1309026 Specdb::MsMs 1423519 Specdb::MsMs 1423520 Specdb::MsMs 1423521 Specdb::MsMs 2435527 Specdb::MsMs 2435528 Specdb::MsMs 2435529 Specdb::MsMs 2527095 Specdb::MsMs 2527096 Specdb::MsMs 2527097 Specdb::NmrOneD 68812 Specdb::NmrOneD 68813 Specdb::NmrOneD 68814 Specdb::NmrOneD 68815 Specdb::NmrOneD 68816 Specdb::NmrOneD 68817 Specdb::NmrOneD 68818 Specdb::NmrOneD 68819 Specdb::NmrOneD 68820 Specdb::NmrOneD 68821 Specdb::NmrOneD 68822 Specdb::NmrOneD 68823 Specdb::NmrOneD 68824 Specdb::NmrOneD 68825 Specdb::NmrOneD 68826 Specdb::NmrOneD 68827 Specdb::NmrOneD 68828 Specdb::NmrOneD 68829 Specdb::NmrOneD 68830 Specdb::NmrOneD 68831 FDB034848 965 990