1.0 2016-09-30 23:26:04 UTC 2020-04-22 15:18:36 UTC BMDB0006796 BMDB06796 P1,P4-Bis(5'-uridyl) tetraphosphate Diquafosol P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphate UppppU P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphoric acid P1,P4-Bis(5'-uridyl) tetraphosphoric acid INS 365 INS-365 p(1),p(4)-Bis(uridin-5'-yl) tetraphosphoric acid C18H26N4O23P4 790.3071 789.993829206 {[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid diquafosol 59985-21-6 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 NMLMACJWHPHKGR-NCOIDOBVSA-N belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. Organic compounds Nucleosides, nucleotides, and analogues (5'->5')-dinucleotides (5'->5')-dinucleotides Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Lactams Monoalkyl phosphates Monosaccharide phosphates Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pentose phosphates Pyrimidine ribonucleoside polyphosphates Pyrimidones Secondary alcohols Tetrahydrofurans Ureas Vinylogous amides (5'->5')-dinucleotide Alcohol Alkyl phosphate Aromatic heteromonocyclic compound Azacycle Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Lactam Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Pyrimidine Pyrimidine ribonucleoside polyphosphate Pyrimidone Secondary alcohol Tetrahydrofuran Urea Vinylogous amide Aromatic heteromonocyclic compounds pyrimidine ribonucleoside 5'-tetraphosphate uridine 5'-phosphate Solid logp 0.36 ALOGPS logs -1.76 ALOGPS logp -5.3 ChemAxon pka_strongest_acidic 0.59 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac {[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid ChemAxon average_mass 790.3071 ChemAxon mono_mass 789.993829206 ChemAxon smiles O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O ChemAxon formula C18H26N4O23P4 ChemAxon inchi InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 ChemAxon inchikey NMLMACJWHPHKGR-NCOIDOBVSA-N ChemAxon polar_surface_area 393.55 ChemAxon refractivity 144.84 ChemAxon polarizability 59.7 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge -4 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::CMs 62247 Specdb::CMs 787118 Specdb::CMs 787119 Specdb::CMs 787120 Specdb::CMs 787121 Specdb::CMs 787122 Specdb::MsMs 307171 Specdb::MsMs 307172 Specdb::MsMs 307173 Specdb::MsMs 351046 Specdb::MsMs 351047 Specdb::MsMs 351048 Specdb::MsMs 2751583 Specdb::MsMs 2751584 Specdb::MsMs 2751585 Specdb::MsMs 2930463 Specdb::MsMs 2930464 Specdb::MsMs 2930465 Specdb::NmrOneD 91452 Specdb::NmrOneD 91453 Specdb::NmrOneD 91454 Specdb::NmrOneD 91455 Specdb::NmrOneD 91456 Specdb::NmrOneD 91457 Specdb::NmrOneD 91458 Specdb::NmrOneD 91459 Specdb::NmrOneD 91460 Specdb::NmrOneD 91461 Specdb::NmrOneD 91462 Specdb::NmrOneD 91463 Specdb::NmrOneD 91464 Specdb::NmrOneD 91465 Specdb::NmrOneD 91466 Specdb::NmrOneD 91467 Specdb::NmrOneD 91468 Specdb::NmrOneD 91469 Specdb::NmrOneD 91470 Specdb::NmrOneD 91471 FDB024083 130647 C06198 148197 27791