1.0 2016-09-30 23:20:40 UTC 2020-04-22 15:17:00 UTC BMDB0006230 BMDB06230 Bisdiphosphoinositol tetrakisphosphate Bisdiphosphoinositol tetrakisphosphoric acid [(1R,2R,3S,4S,5R,6S)-3,4-Bis[hydroxy(phosphonooxy)phosphoryl]-2,5,6-triphosphonocyclohexyl]phosphonate C6H20O24P8 723.992 723.824547508 [(1R,2R,3S,4S,5R,6S)-3,4-bis[hydroxy(phosphonooxy)phosphoryl]-2,5,6-triphosphonocyclohexyl]phosphonic acid (1R,2R,3S,4S,5R,6S)-3,4-bis[hydroxy(phosphonooxy)phosphoryl]-2,5,6-triphosphonocyclohexylphosphonic acid [H][C@@]1([C@]([H])([C@]([H])([C@@]([H])([C@]([H])([C@]1([H])P(O)(O)=O)P(O)(=O)OP(O)(O)=O)P(O)(=O)OP(O)(O)=O)P(O)(O)=O)P(O)(O)=O)P(O)(O)=O InChI=1S/C6H20O24P8/c7-31(8,9)1-2(32(10,11)12)4(34(16,17)18)6(36(21,22)30-38(26,27)28)5(3(1)33(13,14)15)35(19,20)29-37(23,24)25/h1-6H,(H,19,20)(H,21,22)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,23,24,25)(H2,26,27,28)/t1-,2+,3-,4-,5+,6+/m1/s1 ADUOPSPRNJSEDT-YORTWTKJSA-N Solid logp 0.33 ALOGPS logs -1.86 ALOGPS logp -8.3 ChemAxon pka_strongest_acidic 1.12 ChemAxon iupac [(1R,2R,3S,4S,5R,6S)-3,4-bis[hydroxy(phosphonooxy)phosphoryl]-2,5,6-triphosphonocyclohexyl]phosphonic acid ChemAxon average_mass 723.992 ChemAxon mono_mass 723.824547508 ChemAxon smiles [H][C@@]1([C@]([H])([C@]([H])([C@@]([H])([C@]([H])([C@]1([H])P(O)(O)=O)P(O)(=O)OP(O)(O)=O)P(O)(=O)OP(O)(O)=O)P(O)(O)=O)P(O)(O)=O)P(O)(O)=O ChemAxon formula C6H20O24P8 ChemAxon inchi InChI=1S/C6H20O24P8/c7-31(8,9)1-2(32(10,11)12)4(34(16,17)18)6(36(21,22)30-38(26,27)28)5(3(1)33(13,14)15)35(19,20)29-37(23,24)25/h1-6H,(H,19,20)(H,21,22)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,23,24,25)(H2,26,27,28)/t1-,2+,3-,4-,5+,6+/m1/s1 ChemAxon inchikey ADUOPSPRNJSEDT-YORTWTKJSA-N ChemAxon polar_surface_area 438.24 ChemAxon refractivity 112.51 ChemAxon polarizability 45.64 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 22 ChemAxon donor_count 14 ChemAxon physiological_charge -10 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1287040 Specdb::MsMs 1287041 Specdb::MsMs 1287042 Specdb::MsMs 1401829 Specdb::MsMs 1401830 Specdb::MsMs 1401831