2.0 2015-09-08 17:49:52 -0600 2015-10-15 16:14:22 -0600 ECMDB24174 M2MDB006291 Adenosine 5'-pentaphosphate Adenosine 5'-pentaphosphate is a substrate for: Diphosphoinositol polyphosphate phosphohydrolase 3-alpha, and Diphosphoinositol polyphosphate phosphohydrolase 3-beta. Adenosine 5'-pentaphosphoric acid C10H18N5O19P5 667.1408 666.928405979 [({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid adenosine-5'-pentaphosphate NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 WYJWVZZCMBUPSP-KQYNXXCUSA-N logp 0.44 ALOGPS logs -2.08 ALOGPS solubility 5.58e+00 g/l ALOGPS logp -8.2 ChemAxon pka_strongest_acidic 0.42 ChemAxon pka_strongest_basic 5 ChemAxon iupac [({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid ChemAxon average_mass 667.1408 ChemAxon mono_mass 666.928405979 ChemAxon smiles NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 ChemAxon formula C10H18N5O19P5 ChemAxon inchi InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ChemAxon inchikey WYJWVZZCMBUPSP-KQYNXXCUSA-N ChemAxon polar_surface_area 372.19 ChemAxon refractivity 117.56 ChemAxon polarizability 47.61 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 18 ChemAxon donor_count 9 ChemAxon physiological_charge -5 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 34862 Specdb::CMs 700410 Specdb::CMs 700411 Specdb::CMs 700412 Specdb::CMs 700413 Specdb::CMs 700414 Specdb::CMs 700415 Specdb::CMs 700416 Specdb::CMs 700417 Specdb::CMs 700418 Specdb::CMs 700419 Specdb::CMs 700420 Specdb::CMs 700421 Specdb::CMs 700422 Specdb::CMs 700423 Specdb::CMs 700424 Specdb::CMs 700425 Specdb::CMs 700426 Specdb::CMs 700427 Specdb::CMs 700428 Specdb::CMs 700429 Specdb::CMs 700430 Specdb::CMs 700431 Specdb::CMs 700432 Specdb::CMs 700433 Specdb::NmrOneD 51782 Specdb::NmrOneD 51783 Specdb::NmrOneD 51784 Specdb::NmrOneD 51785 Specdb::NmrOneD 51786 Specdb::NmrOneD 51787 Specdb::NmrOneD 51788 Specdb::NmrOneD 51789 Specdb::NmrOneD 51790 Specdb::NmrOneD 51791 Specdb::NmrOneD 51792 Specdb::NmrOneD 51793 Specdb::NmrOneD 51794 Specdb::NmrOneD 51795 Specdb::NmrOneD 51796 Specdb::NmrOneD 51797 Specdb::NmrOneD 51798 Specdb::NmrOneD 51799 Specdb::NmrOneD 51800 Specdb::NmrOneD 51801 Specdb::MsMs 255693 Specdb::MsMs 255694 Specdb::MsMs 255695 Specdb::MsMs 275634 Specdb::MsMs 275635 Specdb::MsMs 275636 Specdb::MsMs 2430034 Specdb::MsMs 2430035 Specdb::MsMs 2430036 Specdb::MsMs 2508346 Specdb::MsMs 2508347 Specdb::MsMs 2508348