1.0 2016-10-03 18:34:14 UTC 2020-04-22 15:49:04 UTC BMDB0012212 BMDB12212 Dihydrozeatin-9-N-glucoside-O-glucoside C22H35N5O11 545.546 545.233306967 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{6-[(3-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)amino]-9H-purin-9-yl}oxane-3,4,5-triol (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{6-[(3-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)amino]purin-9-yl}oxane-3,4,5-triol [H]C(C)(CCNC1=C2N=CN(C2=NC=N1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)CO[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C22H35N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h7-11,13-18,21-22,28-35H,2-6H2,1H3,(H,23,24,25)/t9?,10-,11-,13-,14-,15+,16+,17-,18-,21-,22+/m1/s1 KDIRTCPHKDPWMQ-OTOVEJPISA-N Solid logp -1.55 ALOGPS logs -1.85 ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 12.02 ChemAxon pka_strongest_basic 3.74 ChemAxon iupac (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{6-[(3-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)amino]-9H-purin-9-yl}oxane-3,4,5-triol ChemAxon average_mass 545.546 ChemAxon mono_mass 545.233306967 ChemAxon smiles [H]C(C)(CCNC1=C2N=CN(C2=NC=N1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)CO[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C22H35N5O11 ChemAxon inchi InChI=1S/C22H35N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h7-11,13-18,21-22,28-35H,2-6H2,1H3,(H,23,24,25)/t9?,10-,11-,13-,14-,15+,16+,17-,18-,21-,22+/m1/s1 ChemAxon inchikey KDIRTCPHKDPWMQ-OTOVEJPISA-N ChemAxon polar_surface_area 245.16 ChemAxon refractivity 127.34 ChemAxon polarizability 52.98 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 15 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1286533 Specdb::MsMs 1286534 Specdb::MsMs 1286535 Specdb::MsMs 1401331 Specdb::MsMs 1401332 Specdb::MsMs 1401333