1.0 2020-03-10 16:58:36 UTC 2020-05-21 16:29:03 UTC BMDB0095943 BMDB95943 Formamidopyrimidine nucleoside triphosphate Formamidopyrimidine nucleoside triphosphoric acid C10H18N5O15P3 541.1957 541.001224467 ({[({[(2R,3S,4R,5R)-5-[(2-amino-5-formamido-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-amino-5-formamido-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(NC=O)C(=O)N1 InChI=1S/C10H18N5O15P3/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(28-9)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H,23,24)(H,25,26)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1 NDXMRXXKCCKQQV-UUOKFMHZSA-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 Amino acids and derivatives Aminopyrimidines and derivatives Azacyclic compounds Carbonyl compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Monoalkyl phosphates Monosaccharide phosphates N-arylamides Organic oxides Organopnictogen compounds Oxacyclic compounds Primary amines Pyrimidones Secondary alcohols Secondary alkylarylamines Secondary carboxylic acid amides Tetrahydrofurans Vinylogous amides 1,2-diol Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxamide group Carboxylic acid derivative Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Monoalkyl phosphate Monosaccharide phosphate N-arylamide 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 Secondary carboxylic acid amide Tetrahydrofuran Vinylogous amide Aromatic heteromonocyclic compounds pyrimidine ribonucleoside 5'-triphosphate logp -0.82 ALOGPS logs -1.95 ALOGPS logp -4.7 ChemAxon pka_strongest_acidic 0.9 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac ({[({[(2R,3S,4R,5R)-5-[(2-amino-5-formamido-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 541.1957 ChemAxon mono_mass 541.001224467 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(NC=O)C(=O)N1 ChemAxon formula C10H18N5O15P3 ChemAxon inchi InChI=1S/C10H18N5O15P3/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(28-9)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H,23,24)(H,25,26)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1 ChemAxon inchikey NDXMRXXKCCKQQV-UUOKFMHZSA-N ChemAxon polar_surface_area 318.12 ChemAxon refractivity 108.76 ChemAxon polarizability 40.47 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 91732 Specdb::NmrOneD 91733 Specdb::NmrOneD 91734 Specdb::NmrOneD 91735 Specdb::NmrOneD 91736 Specdb::NmrOneD 91737 Specdb::NmrOneD 91738 Specdb::NmrOneD 91739 Specdb::NmrOneD 91740 Specdb::NmrOneD 91741 Specdb::NmrOneD 91742 Specdb::NmrOneD 91743 Specdb::NmrOneD 91744 Specdb::NmrOneD 91745 Specdb::NmrOneD 91746 Specdb::NmrOneD 91747 Specdb::NmrOneD 91748 Specdb::NmrOneD 91749 Specdb::NmrOneD 91750 Specdb::NmrOneD 91751 Specdb::MsMs 25355 Specdb::MsMs 25356 Specdb::MsMs 25357 Specdb::MsMs 31913 Specdb::MsMs 31914 Specdb::MsMs 31915 Specdb::MsMs 2268490 Specdb::MsMs 2268491 Specdb::MsMs 2268492 Specdb::MsMs 3071076 Specdb::MsMs 3071077 Specdb::MsMs 3071078 Specdb::CMs 22622 Specdb::CMs 39103 Specdb::CMs 265377 Specdb::CMs 265378 Specdb::CMs 265379 Specdb::CMs 265380 Specdb::CMs 265381 Specdb::CMs 265382 Specdb::CMs 265383 Specdb::CMs 265384 Specdb::CMs 265385 Specdb::CMs 265386 Specdb::CMs 265387 Specdb::CMs 265388 Specdb::CMs 265389 Specdb::CMs 265390 Specdb::CMs 265391 Specdb::CMs 265392 Specdb::CMs 265393 Specdb::CMs 265394 Specdb::CMs 265395 Specdb::CMs 265396 Specdb::CMs 265397 Specdb::CMs 265398 Specdb::CMs 265399 389682 FDB024102 C05922 440840 58104 BMDBP01278 GTP cyclohydrolase 1 feedback regulatory protein Q32L41 GCHFR Enzyme BMDBP02981 GTP cyclohydrolase 1 F1MZ14 GCH1 Enzyme