1.0 2011-09-21 01:47:09 UTC 2017-04-03 05:02:18 UTC FDB028909 PhosphoribosylformiminoAICAR-phosphate A human metabolite taken as a putative food compound of mammalian origin [HMDB] Oribosyl-formimino-AICAR-P Oribosylformiminoaicar-P Phosphoribosyl-formimino-aicar-p Phosphoribosylformiminoaicar-p C15H25N5O15P2 577.331 577.082238179 ({5-[(E)-N'-(4-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxy)phosphonic acid {5-[(E)-N'-(5-carbamoyl-3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazol-4-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxyphosphonic acid 147-85-3 NC(=O)C1=C(\N=C\NC2OC(COP(O)(O)=O)C(O)C2O)N(C=N1)C1OC(COP(O)(O)=O)C(O)C1O InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31) QOUSHGMTBIIAHR-UHFFFAOYSA-N belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Phenethylamines Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Aromatic homomonocyclic compounds 2-arylethylamines Aralkylamines Hydrocarbon derivatives Monoalkylamines Organopnictogen compounds 2-arylethylamine Amine Aralkylamine Aromatic homomonocyclic compound Hydrocarbon derivative Organic nitrogen compound Organonitrogen compound Organopnictogen compound Phenethylamine Primary aliphatic amine Primary amine Biogenic amines alkaloid aralkylamine phenylethylamine Solid logp -1.76 ALOGPS logs -2.00 ALOGPS solubility 5.75e+00 g/l ALOGPS logp -5.5 ChemAxon pka_strongest_acidic 1.21 ChemAxon pka_strongest_basic 6.75 ChemAxon iupac ({5-[(E)-N'-(4-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxy)phosphonic acid ChemAxon average_mass 577.331 ChemAxon mono_mass 577.082238179 ChemAxon smiles NC(=O)C1=C(\N=C\NC2OC(COP(O)(O)=O)C(O)C2O)N(C=N1)C1OC(COP(O)(O)=O)C(O)C1O ChemAxon formula C15H25N5O15P2 ChemAxon inchi InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31) ChemAxon inchikey QOUSHGMTBIIAHR-UHFFFAOYSA-N ChemAxon polar_surface_area 318.2 ChemAxon refractivity 114.57 ChemAxon polarizability 48.56 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 29489 Specdb::MsMs 29490 Specdb::MsMs 29491 Specdb::MsMs 36047 Specdb::MsMs 36048 Specdb::MsMs 36049 Specdb::CMs 17377 Specdb::CMs 39895 Specdb::NmrOneD 330462 Specdb::NmrOneD 330463 Specdb::NmrOneD 330464 Specdb::NmrOneD 330465 Specdb::NmrOneD 330466 Specdb::NmrOneD 330467 Specdb::NmrOneD 330468 Specdb::NmrOneD 330469 Specdb::NmrOneD 330470 Specdb::NmrOneD 330471 Specdb::NmrOneD 330472 Specdb::NmrOneD 330473 Specdb::NmrOneD 330474 Specdb::NmrOneD 330475 Specdb::NmrOneD 330476 Specdb::NmrOneD 330477 Specdb::NmrOneD 330478 Specdb::NmrOneD 330479 Specdb::NmrOneD 330480 Specdb::NmrOneD 330481 HMDB12277