1.0 2020-04-20 17:34:19 UTC 2025-11-19 03:11:19 UTC FDB112186 ADP-ribose 2'-phosphate C15H24N5O17P3 639.2956 639.038003903 {[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid adp-ribose 2'-phosphate NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 OCOLIMYIUOUURJ-ZQSHOCFMSA-N belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. Purine nucleotide sugars Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine nucleotide sugars 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 pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary alcohols Primary amines Purine ribonucleoside 2',5'-bisphosphates Purine ribonucleoside diphosphates 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 pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary alcohol Primary amine Purine Purine nucleotide sugar Purine ribonucleoside 2',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Pyrimidine Secondary alcohol Tetrahydrofuran logp -1.43 ALOGPS logs -2.03 ALOGPS solubility 5.97e+00 g/l ALOGPS logp -6.6 ChemAxon pka_strongest_acidic 0.65 ChemAxon pka_strongest_basic 3.99 ChemAxon iupac {[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 639.2956 ChemAxon mono_mass 639.038003903 ChemAxon smiles NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O ChemAxon formula C15H24N5O17P3 ChemAxon inchi InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 ChemAxon inchikey OCOLIMYIUOUURJ-ZQSHOCFMSA-N ChemAxon polar_surface_area 338.05 ChemAxon refractivity 122 ChemAxon polarizability 51.34 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 297280 Specdb::MsMs 297281 Specdb::MsMs 297282 Specdb::MsMs 338770 Specdb::MsMs 338771 Specdb::MsMs 338772 Specdb::MsMs 1218233 Specdb::MsMs 1218234 Specdb::MsMs 1218235 Specdb::MsMs 2272536 Specdb::MsMs 2272537 Specdb::MsMs 2272538 Specdb::MsMs 3069888 Specdb::MsMs 3069889 Specdb::MsMs 3069890 Specdb::CMs 14188 Specdb::CMs 602033 Specdb::CMs 602034 Specdb::CMs 602035 Specdb::CMs 602036 Specdb::CMs 602037 Specdb::CMs 602038 Specdb::CMs 602039 Specdb::CMs 602040 Specdb::CMs 602041 Specdb::CMs 602042 Specdb::CMs 602043 Specdb::CMs 602044 Specdb::CMs 602045 Specdb::CMs 602046 Specdb::CMs 602047 Specdb::CMs 602048 Specdb::CMs 602049 Specdb::CMs 602050 Specdb::CMs 602051 Specdb::CMs 602052 Specdb::CMs 602053 Specdb::CMs 602054 Specdb::CMs 602055 Specdb::CMs 602056 Specdb::NmrOneD 68132 Specdb::NmrOneD 68133 Specdb::NmrOneD 68134 Specdb::NmrOneD 68135 Specdb::NmrOneD 68136 Specdb::NmrOneD 68137 Specdb::NmrOneD 68138 Specdb::NmrOneD 68139 Specdb::NmrOneD 68140 Specdb::NmrOneD 68141 Specdb::NmrOneD 68142 Specdb::NmrOneD 68143 Specdb::NmrOneD 68144 Specdb::NmrOneD 68145 Specdb::NmrOneD 68146 Specdb::NmrOneD 68147 Specdb::NmrOneD 68148 Specdb::NmrOneD 68149 Specdb::NmrOneD 68150 Specdb::NmrOneD 68151 HMDB0006336 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