{"ymdb_id":"YMDB16269","created_at":"2016-09-12T18:30:59.000Z","updated_at":"2016-10-17T22:34:44.000Z","name":"2'-(5-Triphosphoribosyl)-3'-dephospho-CoA","cas":null,"state":null,"melting_point":null,"description":null,"experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":null,"cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"(2R)-4-({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]oxy}-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid","traditional_iupac":"(2R)-4-[({[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-[({hydroxy[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-2-yl]oxy}-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid","logp":"-3.7415277603333355","pka":"1.8024475741504413","alogps_solubility":"1.83e+01 g/l","alogps_logp":"-0.20","alogps_logs":"-1.76","acceptor_count":"26","donor_count":"14","rotatable_bond_count":"25","polar_surface_area":"505.52000000000015","refractivity":"211.98020000000014","polarizability":"87.73651818753723","formal_charge":"0","physiological_charge":"-5","pka_strongest_basic":null,"pka_strongest_acidic":"0.8509726688903356","bioavailability":"0","number_of_rings":"4","rule_of_five":"0","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"1","synonyms":[],"pathways":[{"name":"Pantothenate and CoA biosynthesis","kegg_map_id":"00770"}],"growth_conditions":[],"references":[],"proteins":[]}