1.0 2016-10-03 18:22:38 UTC 2020-04-22 15:45:52 UTC BMDB0011671 BMDB11671 ADP-ribose 1"-2" cyclic phosphate ADP-Ribose 1"-2" cyclic phosphoric acid Adenosine diphosphate ribose 1"-2" cyclic phosphate ADP Ribose 1'',2''-phosphate ADP-Ribose 1 ,2 -cyclic phosphate ADP-Ribose 1' ,2' -cyclic phosphate {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(5R)-2,6-dihydroxy-2-oxo-tetrahydro-2H-2λ⁵-furo[2,3-D][1,3,2]dioxaphosphol-5-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinate C15H22N5O16P3 621.2804 621.027439217 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(5R)-2,6-dihydroxy-2-oxo-tetrahydro-2H-2λ⁵-furo[2,3-d][1,3,2]dioxaphosphol-5-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(5R)-2,6-dihydroxy-2-oxo-tetrahydro-2λ⁵-furo[2,3-d][1,3,2]dioxaphosphol-5-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC3OP(O)(=O)OC3C2O)[C@@H](O)[C@H]1O InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9?,10-,11?,14-,15?/m1/s1 NPSPRYXPOGPCPM-PNUFQSOHSA-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. Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine nucleotide sugars Purine nucleotide sugars 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Dioxaphospholanes Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine ribonucleoside diphosphates Purine ribonucleoside monophosphates Secondary alcohols Tetrahydrofurans 1,3_dioxaphospholane 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 monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Purine nucleotide sugar Purine ribonucleoside diphosphate Purine ribonucleoside monophosphate Pyrimidine Secondary alcohol Tetrahydrofuran Aromatic heteropolycyclic compounds Solid logp -1.28 ALOGPS logs -2.10 ALOGPS logp -6.3 ChemAxon pka_strongest_acidic 1.35 ChemAxon pka_strongest_basic 5 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(5R)-2,6-dihydroxy-2-oxo-tetrahydro-2H-2λ⁵-furo[2,3-d][1,3,2]dioxaphosphol-5-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid ChemAxon average_mass 621.2804 ChemAxon mono_mass 621.027439217 ChemAxon smiles NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC3OP(O)(=O)OC3C2O)[C@@H](O)[C@H]1O ChemAxon formula C15H22N5O16P3 ChemAxon inchi InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9?,10-,11?,14-,15?/m1/s1 ChemAxon inchikey NPSPRYXPOGPCPM-PNUFQSOHSA-N ChemAxon polar_surface_area 306.82 ChemAxon refractivity 118.22 ChemAxon polarizability 49.46 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 15 ChemAxon donor_count 7 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 150930 Specdb::NmrOneD 150931 Specdb::NmrOneD 150932 Specdb::NmrOneD 150933 Specdb::NmrOneD 150934 Specdb::NmrOneD 150935 Specdb::NmrOneD 150936 Specdb::NmrOneD 150937 Specdb::NmrOneD 150938 Specdb::NmrOneD 150939 Specdb::NmrOneD 150940 Specdb::NmrOneD 150941 Specdb::NmrOneD 150942 Specdb::NmrOneD 150943 Specdb::NmrOneD 150944 Specdb::NmrOneD 150945 Specdb::NmrOneD 150946 Specdb::NmrOneD 150947 Specdb::NmrOneD 150948 Specdb::NmrOneD 150949 Specdb::CMs 23658 Specdb::CMs 39757 Specdb::CMs 544315 Specdb::CMs 544316 Specdb::CMs 544317 Specdb::CMs 544318 Specdb::CMs 544319 Specdb::CMs 544320 Specdb::CMs 544321 Specdb::CMs 544322 Specdb::CMs 544323 Specdb::CMs 544324 Specdb::CMs 544325 Specdb::CMs 544326 Specdb::CMs 544327 Specdb::CMs 544328 Specdb::CMs 544329 Specdb::CMs 544330 Specdb::CMs 544331 Specdb::CMs 544332 Specdb::CMs 544333 Specdb::CMs 544334 Specdb::CMs 544335 Specdb::CMs 544336 Specdb::CMs 544337 Specdb::MsMs 177966 Specdb::MsMs 177967 Specdb::MsMs 177968 Specdb::MsMs 180279 Specdb::MsMs 180280 Specdb::MsMs 180281 Specdb::MsMs 2329239 Specdb::MsMs 2329240 Specdb::MsMs 2329241 Specdb::MsMs 2636356 Specdb::MsMs 2636357 Specdb::MsMs 2636358 35032086 53481021 FDB028360 176256