1.0 2016-09-30 22:41:44 UTC 2020-04-22 15:06:52 UTC BMDB0001155 BMDB01155 Diadenosine triphosphate Diadenosine triphosphoric acid Adenosine (5')triphospho(5')adenosine Adenosine 5'-triphosphate 5'-adenosine Adenosine(3)triphosphate adenosine Adenosine(5')triphospho(5')adenosine Bis(adenosine)-5'-triphosphate p(1),p(3)-Bis(5'-adenosyl) trihydrogen triphosphate p(1),p(3)-Bis(5'-adenosyl) triphosphate p(1)-p(3)-Bis(5'-adenosyl) triphosphate P1,P3-Bis(5'-adenosyl) triphosphate Ap3a 5'Ap3a p(1),(P3)-Bis(5'-adenosyl)triphosphate ApppA C20H27N10O16P3 756.4071 756.081934402 {[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphinic acid 56432-02-1 NC1=C2N=CN([C@H]3O[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@H](O)[C@@H]3O)C2=NC=N1 InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12+,13-,14+,19-,20+ QCICUPZZLIQAPA-WGIMJHEJSA-N belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Very long-chain fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Straight chain fatty acids Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Straight chain fatty acid Very long-chain fatty acid Aliphatic acyclic compounds Straight chain fatty acids straight-chain saturated fatty acid very long-chain fatty acid Solid logp -1.26 ALOGPS logs -2.24 ALOGPS logp -9.1 ChemAxon pka_strongest_acidic 0.91 ChemAxon pka_strongest_basic 5.29 ChemAxon iupac {[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid ChemAxon average_mass 756.4071 ChemAxon mono_mass 756.081934402 ChemAxon smiles NC1=C2N=CN([C@H]3O[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@H](O)[C@@H]3O)C2=NC=N1 ChemAxon formula C20H27N10O16P3 ChemAxon inchi InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12+,13-,14+,19-,20+ ChemAxon inchikey QCICUPZZLIQAPA-WGIMJHEJSA-N ChemAxon polar_surface_area 387.44 ChemAxon refractivity 155.23 ChemAxon polarizability 62.1 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 20 ChemAxon donor_count 9 ChemAxon physiological_charge -3 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::CMs 71828 Specdb::CMs 780373 Specdb::CMs 780374 Specdb::CMs 780375 Specdb::CMs 780376 Specdb::CMs 780377 Specdb::CMs 780378 Specdb::CMs 780379 Specdb::CMs 780380 Specdb::CMs 780381 Specdb::CMs 780382 Specdb::CMs 780383 Specdb::CMs 780384 Specdb::CMs 780385 Specdb::CMs 780386 Specdb::CMs 780387 Specdb::CMs 780388 Specdb::CMs 780389 Specdb::CMs 780390 Specdb::NmrOneD 8782 Specdb::NmrOneD 8783 Specdb::NmrOneD 8784 Specdb::NmrOneD 8785 Specdb::NmrOneD 8786 Specdb::NmrOneD 8787 Specdb::NmrOneD 8788 Specdb::NmrOneD 8789 Specdb::NmrOneD 8790 Specdb::NmrOneD 8791 Specdb::NmrOneD 8792 Specdb::NmrOneD 8793 Specdb::NmrOneD 8794 Specdb::NmrOneD 8795 Specdb::NmrOneD 8796 Specdb::NmrOneD 8797 Specdb::NmrOneD 8798 Specdb::NmrOneD 8799 Specdb::NmrOneD 8800 Specdb::NmrOneD 8801 Specdb::MsMs 23654 Specdb::MsMs 23655 Specdb::MsMs 23656 Specdb::MsMs 30452 Specdb::MsMs 30453 Specdb::MsMs 30454 Specdb::MsMs 2266605 Specdb::MsMs 2266606 Specdb::MsMs 2266607 Specdb::MsMs 3075777 Specdb::MsMs 3075778 Specdb::MsMs 3075779 FDB022454 27775 14464643 C06197