1.0 2016-09-30 23:21:52 UTC 2020-04-22 15:17:23 UTC BMDB0006369 BMDB06369 ADP-Mannose Adenosine diphosphate-mannose ADPmannose APD-D-mannose Adenosine diphosphoric acid-mannose ADP-Man C16H25N5O15P2 589.3417 589.082238179 [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid adp-mannose 28447-34-9 NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1 InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1 WFPZSXYXPSUOPY-RYRBFGMPSA-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 Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Oxanes Pentose phosphates Polyols Primary alcohols Primary amines Purine ribonucleoside diphosphates Purine ribonucleoside monophosphates 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 Oxane Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Polyol Primary alcohol Primary amine Purine Purine nucleotide sugar Purine ribonucleoside diphosphate Purine ribonucleoside monophosphate Pyrimidine Secondary alcohol Tetrahydrofuran Aromatic heteropolycyclic compounds ADP-aldose Solid logp -1.76 ALOGPS logs -2.09 ALOGPS logp -6.8 ChemAxon pka_strongest_acidic 1.73 ChemAxon pka_strongest_basic 3.99 ChemAxon iupac [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid ChemAxon average_mass 589.3417 ChemAxon mono_mass 589.082238179 ChemAxon smiles NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1 ChemAxon formula C16H25N5O15P2 ChemAxon inchi InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1 ChemAxon inchikey WFPZSXYXPSUOPY-RYRBFGMPSA-N ChemAxon polar_surface_area 311.75 ChemAxon refractivity 117.09 ChemAxon polarizability 49.61 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 16 ChemAxon donor_count 9 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 322000 Specdb::MsMs 322001 Specdb::MsMs 322002 Specdb::MsMs 369781 Specdb::MsMs 369782 Specdb::MsMs 369783 Specdb::MsMs 2317691 Specdb::MsMs 2317692 Specdb::MsMs 2317693 Specdb::MsMs 2618057 Specdb::MsMs 2618058 Specdb::MsMs 2618059 Specdb::NmrOneD 74292 Specdb::NmrOneD 74293 Specdb::NmrOneD 74294 Specdb::NmrOneD 74295 Specdb::NmrOneD 74296 Specdb::NmrOneD 74297 Specdb::NmrOneD 74298 Specdb::NmrOneD 74299 Specdb::NmrOneD 74300 Specdb::NmrOneD 74301 Specdb::NmrOneD 74302 Specdb::NmrOneD 74303 Specdb::NmrOneD 74304 Specdb::NmrOneD 74305 Specdb::NmrOneD 74306 Specdb::NmrOneD 74307 Specdb::NmrOneD 74308 Specdb::NmrOneD 74309 Specdb::NmrOneD 74310 Specdb::NmrOneD 74311 Specdb::CMs 25293 Specdb::CMs 39010 Specdb::CMs 282851 Specdb::CMs 415075 Specdb::CMs 415076 Specdb::CMs 415077 Specdb::CMs 415078 Specdb::CMs 415079 Specdb::CMs 415080 Specdb::CMs 415081 Specdb::CMs 415082 Specdb::CMs 415083 Specdb::CMs 415084 Specdb::CMs 415085 Specdb::CMs 415086 Specdb::CMs 415087 Specdb::CMs 415088 Specdb::CMs 415089 Specdb::CMs 415090 Specdb::CMs 415091 Specdb::CMs 415092 Specdb::CMs 415093 Specdb::CMs 415094 Specdb::CMs 415095 Specdb::CMs 415096 FDB023906 389769 C06192 440940 28845 2206034 ADP-MANNOSE