1.0 2019-08-07 19:55:33 UTC 2020-04-06 23:39:26 UTC FDB034848 3'-phosphonato-5'-adenylyl Sulfate(4-) 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. Purine ribonucleoside 3',5'-bisphosphates Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Aromatic heteropolycyclic compounds 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 logp -0.65 ALOGPS logs -2.00 ALOGPS solubility 5.05e+00 g/l 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 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 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823