1.0 2011-09-21 00:39:54 UTC 2015-07-21 06:58:00 UTC FDB024101 2,5-Diaminopyrimidine nucleoside triphosphate 2,5-Diaminopyrimidine nucleoside triphosphate is involved in folate biosynthesis. 2,5-Diaminopyrimidine nucleoside triphosphate is created from 2,5-Diaminopyrimidine nucleoside triphosphate by GTP cyclohydrolase I [EC:3.5.4.16] [HMDB] 2,5-Diamino-3,4-dihydro-4-oxo-6-(5-trioribosylamino)pyrimidine 2,5-Diaminopyrimidine nucleoside triate 2,5-Diaminopyrimidine nucleoside triic acid C9H18N5O14P3 513.1856 513.006309845 ({[({[(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid ({[(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid NC1=NC(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)=C(N)C(=O)N1 InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1 CRXOALRUOMUPMC-UMMCILCDSA-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. Pentose phosphates Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds 1,2-diols Aminopyrimidines and derivatives Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Monoalkyl phosphates Monosaccharide phosphates Organic oxides Organopnictogen compounds Oxacyclic compounds Primary amines Pyrimidones Secondary alcohols Secondary alkylarylamines Tetrahydrofurans Vinylogous amides 1,2-diol Alcohol Alkyl phosphate Amine Aminopyrimidine Aromatic heteromonocyclic compound Azacycle Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Monoalkyl phosphate Monosaccharide phosphate N-glycosyl compound Organic nitrogen compound Organic oxide Organic phosphoric acid derivative Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Pyrimidine Pyrimidone Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine Tetrahydrofuran Vinylogous amide N-glycosyl compound aminopyrimidine pyrimidone ribose triphosphate Solid logp -1.00 ALOGPS logs -1.83 ALOGPS solubility 7.65e+00 g/l ALOGPS logp -5.1 ChemAxon pka_strongest_acidic 0.81 ChemAxon pka_strongest_basic 1.58 ChemAxon iupac ({[({[(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid ChemAxon average_mass 513.1856 ChemAxon mono_mass 513.006309845 ChemAxon smiles NC1=NC(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)=C(N)C(=O)N1 ChemAxon formula C9H18N5O14P3 ChemAxon inchi InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1 ChemAxon inchikey CRXOALRUOMUPMC-UMMCILCDSA-N ChemAxon polar_surface_area 315.04 ChemAxon refractivity 103.8 ChemAxon polarizability 38.57 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon Pterine Biosynthesis SMP00005 map00790 Specdb::NmrOneD 91712 Specdb::NmrOneD 91713 Specdb::NmrOneD 91714 Specdb::NmrOneD 91715 Specdb::NmrOneD 91716 Specdb::NmrOneD 91717 Specdb::NmrOneD 91718 Specdb::NmrOneD 91719 Specdb::NmrOneD 91720 Specdb::NmrOneD 91721 Specdb::NmrOneD 91722 Specdb::NmrOneD 91723 Specdb::NmrOneD 91724 Specdb::NmrOneD 91725 Specdb::NmrOneD 91726 Specdb::NmrOneD 91727 Specdb::NmrOneD 91728 Specdb::NmrOneD 91729 Specdb::NmrOneD 91730 Specdb::NmrOneD 91731 Specdb::CMs 13225 Specdb::CMs 39102 Specdb::MsMs 29549 Specdb::MsMs 29550 Specdb::MsMs 29551 Specdb::MsMs 36107 Specdb::MsMs 36108 Specdb::MsMs 36109 Specdb::MsMs 2704676 Specdb::MsMs 2704677 Specdb::MsMs 2704678 Specdb::MsMs 3004395 Specdb::MsMs 3004396 Specdb::MsMs 3004397 HMDB06821