1.0 2011-09-21 01:47:09 UTC 2017-04-03 05:02:18 UTC FDB028910 Phosphoribulosylformimino-AICAR-phosphate A human metabolite taken as a putative food compound of mammalian origin [HMDB] Oribulosyl-formimino-AICAR-P Oribulosylformiminoaicar-ate Phosphoribulosyl-formimino-AICAR-P Phosphoribulosylformimino-AICAR-P Phosphoribulosylformiminoaicar-phosphate Prfar C15H25N5O15P2 577.331 577.082238179 {[(2R,3R)-5-[(E)-N'-{4-carbamoyl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}methenimidamido]-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid [(2R,3R)-5-[(E)-N'-{5-carbamoyl-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}methenimidamido]-2,3-dihydroxy-4-oxopentyl]oxyphosphonic acid 147-85-3 O[C@H](COP(=O)(O)O)[C@@H](O)C(=O)CN\C=N\C1=C(C(=O)N)N=CN1[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8+,10+,11+,12+,15+/m1/s1 BLKFNHOCHNCLII-IIZOACFYSA-N belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond. 1-ribosyl-imidazolecarboxamides Organic compounds Nucleosides, nucleotides, and analogues Imidazole ribonucleosides and ribonucleotides 1-ribosyl-imidazolecarboxamides Aromatic heteromonocyclic compounds 2-heteroaryl carboxamides Acyloins Alpha-hydroxy ketones Azacyclic compounds Beta-hydroxy ketones Carbonylimidazoles Carboxamidines Formamidines Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Tetrahydrofurans Vinylogous amides 1-ribosyl-imidazolecarboxamide 2-heteroaryl carboxamide Acyloin Alcohol Alkyl phosphate Alpha-hydroxy ketone Amidine Aromatic heteromonocyclic compound Azacycle Azole Beta-hydroxy ketone Carbonyl group Carboxamide group Carboxylic acid amidine Carboxylic acid derivative Formamidine Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazole-4-carbonyl group Ketone Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-glycosyl compound N-substituted imidazole Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary carboxylic acid amide Propargyl-type 1,3-dipolar organic compound Secondary alcohol Tetrahydrofuran Vinylogous amide Solid logp -1.96 ALOGPS logs -2.04 ALOGPS solubility 5.21e+00 g/l ALOGPS logp -5.7 ChemAxon pka_strongest_acidic 1.3 ChemAxon pka_strongest_basic 7.35 ChemAxon iupac {[(2R,3R)-5-[(E)-N'-{4-carbamoyl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}methenimidamido]-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid ChemAxon average_mass 577.331 ChemAxon mono_mass 577.082238179 ChemAxon smiles O[C@H](COP(=O)(O)O)[C@@H](O)C(=O)CN\C=N\C1=C(C(=O)N)N=CN1[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O ChemAxon formula C15H25N5O15P2 ChemAxon inchi InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8+,10+,11+,12+,15+/m1/s1 ChemAxon inchikey BLKFNHOCHNCLII-IIZOACFYSA-N ChemAxon polar_surface_area 326.04 ChemAxon refractivity 116.21 ChemAxon polarizability 48.23 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 24065 Specdb::MsMs 24066 Specdb::MsMs 24067 Specdb::MsMs 30863 Specdb::MsMs 30864 Specdb::MsMs 30865 Specdb::CMs 23440 Specdb::CMs 39896 Specdb::NmrOneD 334418 Specdb::NmrOneD 334419 Specdb::NmrOneD 334420 Specdb::NmrOneD 334421 Specdb::NmrOneD 334422 Specdb::NmrOneD 334423 Specdb::NmrOneD 334424 Specdb::NmrOneD 334425 Specdb::NmrOneD 334426 Specdb::NmrOneD 334427 Specdb::NmrOneD 334428 Specdb::NmrOneD 334429 Specdb::NmrOneD 334430 Specdb::NmrOneD 334431 Specdb::NmrOneD 334432 Specdb::NmrOneD 334433 Specdb::NmrOneD 334434 Specdb::NmrOneD 334435 Specdb::NmrOneD 334436 Specdb::NmrOneD 334437 HMDB12278