1.0 2016-09-30 23:06:15 UTC 2020-04-22 15:12:47 UTC BMDB0003834 BMDB03834 P1,P4-Bis(5'-xanthosyl) tetraphosphate XPPPPX P1,P4-Bis(5'-xanthosyl) tetraphosphoric acid P1,P4-Bis(5'-xanthosyl) tetraphosphate p(1),p(4)-Bis(5'-xanthosyl) tetraphosphoric acid C20H26N8O23P4 870.3553 870.006125226 {[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid [(2R,3S,4R,5R)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[({[(2R,3S,4R,5R)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphinic acid O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(=O)NC3=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 PNTZPNDMKHCLNV-MHARETSRSA-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 6-oxopurines Alkaloids and derivatives Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Lactams Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pentose phosphates Purine nucleotide sugars Purine ribonucleoside monophosphates Purine ribonucleoside polyphosphates Pyrimidones Secondary alcohols Tetrahydrofurans Ureas Vinylogous amides Xanthines (5'->5')-dinucleotide 6-oxopurine Alcohol Alkaloid or derivatives Alkyl phosphate Aromatic heteropolycyclic compound Azacycle Azole Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Lactam Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-glycosyl compound N-substituted imidazole 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 Purine Purine nucleotide sugar Purine ribonucleoside monophosphate Purine ribonucleoside polyphosphate Purinone Pyrimidine Pyrimidone Secondary alcohol Tetrahydrofuran Urea Vinylogous amide Xanthine Aromatic heteropolycyclic compounds purine ribonucleoside 5'-tetraphosphate xanthosine 5'-phosphate Solid logp 0.46 ALOGPS logs -2.15 ALOGPS logp -4.1 ChemAxon pka_strongest_acidic 0.59 ChemAxon iupac {[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid ChemAxon average_mass 870.3553 ChemAxon mono_mass 870.006125226 ChemAxon smiles O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(=O)NC3=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O ChemAxon formula C20H26N8O23P4 ChemAxon inchi InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 ChemAxon inchikey PNTZPNDMKHCLNV-MHARETSRSA-N ChemAxon polar_surface_area 446.77 ChemAxon refractivity 164.13 ChemAxon polarizability 66.69 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 20 ChemAxon donor_count 12 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon number_of_rings 6 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 310546 Specdb::MsMs 310547 Specdb::MsMs 310548 Specdb::MsMs 355300 Specdb::MsMs 355301 Specdb::MsMs 355302 Specdb::MsMs 3057886 Specdb::MsMs 3057887 Specdb::MsMs 3057888 Specdb::MsMs 3112460 Specdb::MsMs 3112461 Specdb::MsMs 3112462 Specdb::NmrOneD 34822 Specdb::NmrOneD 34823 Specdb::NmrOneD 34824 Specdb::NmrOneD 34825 Specdb::NmrOneD 34826 Specdb::NmrOneD 34827 Specdb::NmrOneD 34828 Specdb::NmrOneD 34829 Specdb::NmrOneD 34830 Specdb::NmrOneD 34831 Specdb::NmrOneD 34832 Specdb::NmrOneD 34833 Specdb::NmrOneD 34834 Specdb::NmrOneD 34835 Specdb::NmrOneD 34836 Specdb::NmrOneD 34837 Specdb::NmrOneD 34838 Specdb::NmrOneD 34839 Specdb::NmrOneD 34840 Specdb::NmrOneD 34841 389293 FDB023233 28400 440322 C04392