1.0 2016-09-30 23:27:42 UTC 2020-04-22 15:19:06 UTC BMDB0006941 BMDB06941 L-2-Aminoadipate adenylate L-2-Aminoadipic acid adenylic acid (2S)-2-Amino-6-[({[(3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-oxohexanoate C16H23N6O10P 490.366 490.121327963 (2S)-2-amino-6-[({[(3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-oxohexanoic acid (2S)-2-amino-6-({[(3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-6-oxohexanoic acid [H][C@](N)(CCCC(=O)OP(O)(=O)OCC1([H])O[C@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C(O)=O InChI=1S/C16H23N6O10P/c17-7(16(26)27)2-1-3-9(23)32-33(28,29)30-4-8-11(24)12(25)15(31-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,28,29)(H2,18,19,20)/t7-,8?,11+,12+,15-/m0/s1 POJWEBKSMOTPNS-MNGVXJOFSA-N Solid logp -2.24 ALOGPS logs -2.33 ALOGPS logp -5.5 ChemAxon pka_strongest_acidic 0.77 ChemAxon pka_strongest_basic 9.53 ChemAxon iupac (2S)-2-amino-6-[({[(3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-oxohexanoic acid ChemAxon average_mass 490.366 ChemAxon mono_mass 490.121327963 ChemAxon smiles [H][C@](N)(CCCC(=O)OP(O)(=O)OCC1([H])O[C@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C(O)=O ChemAxon formula C16H23N6O10P ChemAxon inchi InChI=1S/C16H23N6O10P/c17-7(16(26)27)2-1-3-9(23)32-33(28,29)30-4-8-11(24)12(25)15(31-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,28,29)(H2,18,19,20)/t7-,8?,11+,12+,15-/m0/s1 ChemAxon inchikey POJWEBKSMOTPNS-MNGVXJOFSA-N ChemAxon polar_surface_area 255.46 ChemAxon refractivity 106.46 ChemAxon polarizability 44.24 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 13 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1224994 Specdb::MsMs 1224995 Specdb::MsMs 1224996 Specdb::MsMs 1340599 Specdb::MsMs 1340600 Specdb::MsMs 1340601