2.0 2015-09-08 17:48:55 -0600 2015-09-14 16:46:03 -0600 ECMDB24066 M2MDB006183 Adenosine diphosphate Adenosine diphosphate, abbreviated ADP, is a nucleotide. It is an ester of pyrophosphoric acid with the nucleotide adenine. ADP consists of the pyrophosphate group, the pentose sugar ribose, and the nucleobase adenine. Adenosine diphosphoric acid C10H15N5O10P2 427.2011 427.029414749 [({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid {[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid [H][C@@]1(COP(O)(=O)OP(O)(O)=O)O[C@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@]([H])(O)[C@@]1([H])O InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m0/s1 XTWYTFMLZFPYCI-DEGSGYPDSA-N logp -1.65 ALOGPS logs -2.12 ALOGPS solubility 3.27e+00 g/l ALOGPS logp -5 ChemAxon pka_strongest_acidic 1.77 ChemAxon pka_strongest_basic 4.99 ChemAxon iupac [({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid ChemAxon average_mass 427.2011 ChemAxon mono_mass 427.029414749 ChemAxon smiles [H][C@@]1(COP(O)(=O)OP(O)(O)=O)O[C@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@]([H])(O)[C@@]1([H])O ChemAxon formula C10H15N5O10P2 ChemAxon inchi InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m0/s1 ChemAxon inchikey XTWYTFMLZFPYCI-DEGSGYPDSA-N ChemAxon polar_surface_area 232.6 ChemAxon refractivity 84.94 ChemAxon polarizability 34.23 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1084685 Specdb::EiMs 3161 Specdb::NmrOneD 336698 Specdb::NmrOneD 336699 Specdb::NmrOneD 336700 Specdb::NmrOneD 336701 Specdb::NmrOneD 336702 Specdb::NmrOneD 336703 Specdb::NmrOneD 336704 Specdb::NmrOneD 336705 Specdb::NmrOneD 336706 Specdb::NmrOneD 336707 Specdb::NmrOneD 336708 Specdb::NmrOneD 336709 Specdb::NmrOneD 336710 Specdb::NmrOneD 336711 Specdb::NmrOneD 336712 Specdb::NmrOneD 336713 Specdb::NmrOneD 336714 Specdb::NmrOneD 336715 Specdb::NmrOneD 336716 Specdb::NmrOneD 336717 Specdb::MsMs 28235 Specdb::MsMs 28236 Specdb::MsMs 28237 Specdb::MsMs 34793 Specdb::MsMs 34794 Specdb::MsMs 34795