1.0 2016-10-03 18:35:25 UTC 2020-04-22 15:49:26 UTC BMDB0012277 BMDB12277 PhosphoribosylformiminoAICAR-phosphate PhosphoribosylformiminoAICAR-phosphoric acid 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 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. Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Phenethylamines 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 Aromatic homomonocyclic compounds Biogenic amines alkaloid aralkylamine phenylethylamine Solid logp -1.76 ALOGPS logs -2.00 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 number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 29489 Specdb::MsMs 29490 Specdb::MsMs 29491 Specdb::MsMs 36047 Specdb::MsMs 36048 Specdb::MsMs 36049 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 Specdb::CMs 17377 Specdb::CMs 39895 C04896 FDB028909 987 1012 PHOSPHORIBOSYL-FORMIMINO-AICAR-P