1.0 2016-10-03 18:22:37 UTC 2020-04-22 15:45:52 UTC BMDB0011670 BMDB11670 8-Oxo-dGMP {[(3S,5S)-5-(6,8-dihydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonate C10H14N5O8P 363.223 363.057999429 {[(3S,5S)-5-(6,8-dihydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid [(3S,5S)-5-(6,8-dihydroxy-2-imino-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid [H][C@]1(O)C[C@]([H])(OC1([H])COP(O)(O)=O)N1C(O)=NC2=C1NC(=N)N=C2O InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4?,5-/m0/s1 AQIVLFLYHYFRKU-DSDZBIDZSA-N Solid logp -1.55 ALOGPS logs -2.19 ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 1.29 ChemAxon pka_strongest_basic 0.33 ChemAxon iupac {[(3S,5S)-5-(6,8-dihydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid ChemAxon average_mass 363.223 ChemAxon mono_mass 363.057999429 ChemAxon smiles [H][C@]1(O)C[C@]([H])(OC1([H])COP(O)(O)=O)N1C(O)=NC2=C1NC(=N)N=C2O ChemAxon formula C10H14N5O8P ChemAxon inchi InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4?,5-/m0/s1 ChemAxon inchikey AQIVLFLYHYFRKU-DSDZBIDZSA-N ChemAxon polar_surface_area 202.74 ChemAxon refractivity 86.02 ChemAxon polarizability 30.55 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -2 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 1228507 Specdb::MsMs 1228508 Specdb::MsMs 1228509 Specdb::MsMs 1344070 Specdb::MsMs 1344071 Specdb::MsMs 1344072