1.0 2016-09-30 23:26:26 UTC 2020-05-21 16:29:04 UTC BMDB0006823 BMDB06823 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine C9H18N5O14P3 513.1856 513.006309845 [({[({5-[(2,5-diamino-6-oxo-3,6-dihydropyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid [({5-[(2,5-diamino-6-oxo-3H-pyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphonic acid NC1=NC(=O)C(N)=C(NCC(=O)C(O)C(O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1 InChI=1S/C9H18N5O14P3/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-26-30(22,23)28-31(24,25)27-29(19,20)21/h4,6,16-17H,1-2,10H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,13,14,18) ZJYBJXKSWQPKFW-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 Acyloins Alpha-hydroxy ketones Aminopyrimidines and derivatives Azacyclic compounds Beta-hydroxy ketones Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Monoalkyl phosphates Monosaccharide phosphates Organic oxides Organopnictogen compounds Primary amines Pyrimidones Secondary alcohols Secondary alkylarylamines Vinylogous amides 1,2-diol Acyloin Alcohol Alkyl phosphate Alpha-hydroxy ketone Amine Aminopyrimidine Aromatic heteromonocyclic compound Azacycle Beta-hydroxy ketone Carbonyl group Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Ketone Monoalkyl phosphate Monosaccharide phosphate Organic nitrogen compound Organic oxide Organic phosphoric acid derivative Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Pentose-5-phosphate Phosphoric acid ester Primary amine Pyrimidine Pyrimidone Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine Vinylogous amide Aromatic heteromonocyclic compounds Solid logp -0.86 ALOGPS logs -1.90 ALOGPS logp -6.2 ChemAxon pka_strongest_acidic 0.89 ChemAxon pka_strongest_basic 3.72 ChemAxon iupac [({[({5-[(2,5-diamino-6-oxo-3,6-dihydropyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid ChemAxon average_mass 513.1856 ChemAxon mono_mass 513.006309845 ChemAxon smiles NC1=NC(=O)C(N)=C(NCC(=O)C(O)C(O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1 ChemAxon formula C9H18N5O14P3 ChemAxon inchi InChI=1S/C9H18N5O14P3/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-26-30(22,23)28-31(24,25)27-29(19,20)21/h4,6,16-17H,1-2,10H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,13,14,18) ChemAxon inchikey ZJYBJXKSWQPKFW-UHFFFAOYSA-N ChemAxon polar_surface_area 322.88 ChemAxon refractivity 105.24 ChemAxon polarizability 38.94 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Pterine Biosynthesis SMP0087250 Specdb::CMs 9692 Specdb::CMs 39104 Specdb::MsMs 23150 Specdb::MsMs 23151 Specdb::MsMs 23152 Specdb::MsMs 29948 Specdb::MsMs 29949 Specdb::MsMs 29950 Specdb::MsMs 2759792 Specdb::MsMs 2759793 Specdb::MsMs 2759794 Specdb::MsMs 2945532 Specdb::MsMs 2945533 Specdb::MsMs 2945534 Specdb::NmrOneD 91752 Specdb::NmrOneD 91753 Specdb::NmrOneD 91754 Specdb::NmrOneD 91755 Specdb::NmrOneD 91756 Specdb::NmrOneD 91757 Specdb::NmrOneD 91758 Specdb::NmrOneD 91759 Specdb::NmrOneD 91760 Specdb::NmrOneD 91761 Specdb::NmrOneD 91762 Specdb::NmrOneD 91763 Specdb::NmrOneD 91764 Specdb::NmrOneD 91765 Specdb::NmrOneD 91766 Specdb::NmrOneD 91767 Specdb::NmrOneD 91768 Specdb::NmrOneD 91769 Specdb::NmrOneD 91770 Specdb::NmrOneD 91771 389753 FDB024103 440923 C06148 BMDBP01278 GTP cyclohydrolase 1 feedback regulatory protein Q32L41 GCHFR Enzyme BMDBP02981 GTP cyclohydrolase 1 F1MZ14 GCH1 Enzyme