1.0 2016-10-03 18:35:18 UTC 2020-04-22 15:49:24 UTC BMDB0012268 BMDB12268 N5-Carboxyaminoimidazole ribonucleotide C9H14N3O9P 339.1959 339.046765573 (1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)carbamic acid 3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazol-4-ylcarbamic acid OC1C(COP(O)(O)=O)OC(C1O)N1C=NC=C1NC(O)=O InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19) JHLXDWGVSYMXPL-UHFFFAOYSA-N belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Pentose phosphates 1,2-diols Azacyclic compounds Carbamic acids Carbonyl compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidazole ribonucleosides and ribonucleotides Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic carbonic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Secondary alcohols Tetrahydrofurans 1,2-diol Alcohol Alkyl phosphate Aromatic heteromonocyclic compound Azacycle Azole Carbamic acid Carbamic acid derivative Carbonic acid derivative Carbonyl group Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazole ribonucleoside Monoalkyl phosphate Monosaccharide phosphate N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic phosphoric acid derivative Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Secondary alcohol Tetrahydrofuran Aromatic heteromonocyclic compounds Solid logp -2.13 ALOGPS logs -2.11 ALOGPS logp -3.4 ChemAxon pka_strongest_acidic 1.18 ChemAxon pka_strongest_basic 5.83 ChemAxon iupac (1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)carbamic acid ChemAxon average_mass 339.1959 ChemAxon mono_mass 339.046765573 ChemAxon smiles OC1C(COP(O)(O)=O)OC(C1O)N1C=NC=C1NC(O)=O ChemAxon formula C9H14N3O9P ChemAxon inchi InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19) ChemAxon inchikey JHLXDWGVSYMXPL-UHFFFAOYSA-N ChemAxon polar_surface_area 183.6 ChemAxon refractivity 67.45 ChemAxon polarizability 28.38 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 2963 Specdb::CMs 39891 Specdb::CMs 135214 Specdb::CMs 142948 Specdb::NmrOneD 96858 Specdb::NmrOneD 96859 Specdb::NmrOneD 96860 Specdb::NmrOneD 96861 Specdb::NmrOneD 96862 Specdb::NmrOneD 96863 Specdb::NmrOneD 96864 Specdb::NmrOneD 96865 Specdb::NmrOneD 96866 Specdb::NmrOneD 96867 Specdb::NmrOneD 96868 Specdb::NmrOneD 96869 Specdb::NmrOneD 96870 Specdb::NmrOneD 96871 Specdb::NmrOneD 96872 Specdb::NmrOneD 96873 Specdb::NmrOneD 96874 Specdb::NmrOneD 96875 Specdb::NmrOneD 96876 Specdb::NmrOneD 96877 Specdb::MsMs 182778 Specdb::MsMs 182779 Specdb::MsMs 182780 Specdb::MsMs 183126 Specdb::MsMs 183127 Specdb::MsMs 183128 Specdb::MsMs 2786539 Specdb::MsMs 2786540 Specdb::MsMs 2786541 Specdb::MsMs 2918588 Specdb::MsMs 2918589 Specdb::MsMs 2918590 35032428 FDB028906 25201011 CPD0-181