1.0 2016-10-03 18:34:43 UTC 2020-04-22 15:49:12 UTC BMDB0012236 BMDB12236 Imidazole acetol-phosphate 3-(Imidazol-4-yl)-2-oxopropyl phosphate Imidazole-acetol phosphate 3-(Imidazol-4-yl)-2-oxopropyl phosphoric acid Imidazole-acetol phosphoric acid Imidazole acetol-phosphoric acid 1-(1H-Imidazol-4-yl)-3-(phosphonooxy)-2-propanone 3-(1H-Imidazol-4-yl)-2-oxopropyl dihydrogen phosphate 3-(Imidazol-4-yl)-2-oxopropyl dihydrogen phosphate Imidazole acetol phosphate Imidazole acetol-P 1-(1H-Imidazol-5-yl)-3-(phosphonooxy)-2-propanone C6H9N2O5P 220.1198 220.02490792 [3-(1H-imidazol-4-yl)-2-oxopropoxy]phosphonic acid 3-(1H-imidazol-4-yl)-2-oxopropoxyphosphonic acid 99979-59-6 OP(O)(=O)OCC(=O)CC1=CNC=N1 InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12) YCFFMSOLUMRAMD-UHFFFAOYSA-N belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Monoalkyl phosphates Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Imidazoles Ketones Organic oxides Organonitrogen compounds Organopnictogen compounds Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Heteroaromatic compound Hydrocarbon derivative Imidazole Ketone Monoalkyl phosphate Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Aromatic heteromonocyclic compounds imidazoles oxoalkyl phosphate Solid logp -0.90 ALOGPS logs -1.17 ALOGPS logp -3 ChemAxon pka_strongest_acidic 1.23 ChemAxon pka_strongest_basic 6.65 ChemAxon iupac [3-(1H-imidazol-4-yl)-2-oxopropoxy]phosphonic acid ChemAxon average_mass 220.1198 ChemAxon mono_mass 220.02490792 ChemAxon smiles OP(O)(=O)OCC(=O)CC1=CNC=N1 ChemAxon formula C6H9N2O5P ChemAxon inchi InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12) ChemAxon inchikey YCFFMSOLUMRAMD-UHFFFAOYSA-N ChemAxon polar_surface_area 112.51 ChemAxon refractivity 46.07 ChemAxon polarizability 18.15 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 2593 Specdb::CMs 167406 Specdb::MsMs 24809 Specdb::MsMs 24810 Specdb::MsMs 24811 Specdb::MsMs 31367 Specdb::MsMs 31368 Specdb::MsMs 31369 Specdb::MsMs 2344016 Specdb::MsMs 2344017 Specdb::MsMs 2344018 Specdb::MsMs 2595454 Specdb::MsMs 2595455 Specdb::MsMs 2595456 Specdb::NmrOneD 151570 Specdb::NmrOneD 151571 Specdb::NmrOneD 151572 Specdb::NmrOneD 151573 Specdb::NmrOneD 151574 Specdb::NmrOneD 151575 Specdb::NmrOneD 151576 Specdb::NmrOneD 151577 Specdb::NmrOneD 151578 Specdb::NmrOneD 151579 Specdb::NmrOneD 151580 Specdb::NmrOneD 151581 Specdb::NmrOneD 151582 Specdb::NmrOneD 151583 Specdb::NmrOneD 151584 Specdb::NmrOneD 151585 Specdb::NmrOneD 151586 Specdb::NmrOneD 151587 Specdb::NmrOneD 151588 Specdb::NmrOneD 151589 FDB028879 770 792 C01267 16426 C00007308 IMIDAZOLE-ACETOL-P