1.0 2026-09-22 02:09:31 UTC 2026-09-22 02:09:31 UTC FDB117549 [(1S,2S,4R,5S)-3-hydroxy-2,4,5,6-tetraphosphonooxy-cyclohexyl] dihydrogen phosphate [(1S,2S,4R,5S)-3-hydroxy-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate C6H17O21P5 580.0554 579.895040166 {[(1S,3R,4S,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid [(1S,3R,4S,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxyphosphonic acid [H]C1(O)[C@]([H])(OP(O)(O)=O)[C@]([H])(OP(O)(O)=O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]1([H])OP(O)(O)=O InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1?,2-,3+,4-,5-,6?/m0/s1 CTPQAXVNYGZUAJ-LXOASSSBSA-N belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Inositol phosphates Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Aliphatic homomonocyclic compounds Cyclohexanols Hydrocarbon derivatives Monoalkyl phosphates Organic oxides Aliphatic homomonocyclic compound Alkyl phosphate Cyclohexanol Hydrocarbon derivative Inositol phosphate Monoalkyl phosphate Organic oxide Organic phosphoric acid derivative Phosphoric acid ester Secondary alcohol logp -0.14 ALOGPS logs -1.64 ALOGPS solubility 1.34e+01 g/l ALOGPS logp -4.4 ChemAxon pka_strongest_acidic 0.19 ChemAxon iupac {[(1S,3R,4S,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid ChemAxon average_mass 580.0554 ChemAxon mono_mass 579.895040166 ChemAxon smiles [H]C1(O)[C@]([H])(OP(O)(O)=O)[C@]([H])(OP(O)(O)=O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]1([H])OP(O)(O)=O ChemAxon formula C6H17O21P5 ChemAxon inchi InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1?,2-,3+,4-,5-,6?/m0/s1 ChemAxon inchikey CTPQAXVNYGZUAJ-LXOASSSBSA-N ChemAxon polar_surface_area 354.03 ChemAxon refractivity 90.14 ChemAxon polarizability 38.4 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge -10 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1083315 Specdb::MsMs 28382 Specdb::MsMs 28383 Specdb::MsMs 28384 Specdb::MsMs 34940 Specdb::MsMs 34941 Specdb::MsMs 34942 Specdb::NmrOneD 306451 Specdb::NmrOneD 306452 Specdb::NmrOneD 306453 Specdb::NmrOneD 306454 Specdb::NmrOneD 306455 Specdb::NmrOneD 306456 Specdb::NmrOneD 306457 Specdb::NmrOneD 306458 Specdb::NmrOneD 306459 Specdb::NmrOneD 306460 Specdb::NmrOneD 306461 Specdb::NmrOneD 306462 Specdb::NmrOneD 306463 Specdb::NmrOneD 306464 Specdb::NmrOneD 306465 Specdb::NmrOneD 306466 Specdb::NmrOneD 306467 Specdb::NmrOneD 306468 Specdb::NmrOneD 306469 Specdb::NmrOneD 306470