1.0 2020-04-20 17:25:18 UTC 2025-11-19 03:11:17 UTC FDB112170 Cytidine 5'-monophosphate-N-acetylneuraminic acid C20H31N4O16P 614.4511 614.147267476 (2R,4S,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid cmp-sialic acid [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)C(O)=O)[C@H](O)[C@H](O)CO InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1 TXCIAUNLDRJGJZ-BILDWYJOSA-N belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Pyrimidine nucleotide sugars Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aromatic heteromonocyclic compounds Acetamides Amino acids Aminopyrimidines and derivatives Azacyclic compounds C-glucuronides C-glycosyl compounds Carbonyl compounds Carboxylic acids Dialkyl phosphates Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Imidolactams Monocarboxylic acids and derivatives Monosaccharide phosphates N-acylneuraminic acids Neuraminic acids Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Pentose phosphates Polyols Primary alcohols Primary amines Pyrans Pyrimidine ribonucleoside monophosphates Pyrimidones Secondary alcohols Secondary carboxylic acid amides Tetrahydrofurans Acetamide Alcohol Alkyl phosphate Amine Amino acid Amino acid or derivatives Aminopyrimidine Aromatic heteromonocyclic compound Azacycle C-glucuronide C-glycosyl compound Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Dialkyl phosphate Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Imidolactam Monocarboxylic acid or derivatives Monosaccharide Monosaccharide phosphate N-acylneuraminic acid N-acylneuraminic acid or derivatives N-glycosyl compound Neuraminic acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Polyol Primary alcohol Primary amine Pyran Pyrimidine Pyrimidine nucleotide sugar Pyrimidine ribonucleoside monophosphate Pyrimidone Secondary alcohol Secondary carboxylic acid amide Tetrahydrofuran CMP-N-acyl-beta-neuraminic acid logp -2.70 ALOGPS logs -1.23 ALOGPS solubility 3.63e+01 g/l ALOGPS logp -5.7 ChemAxon pka_strongest_acidic 1.48 ChemAxon pka_strongest_basic -0.22 ChemAxon iupac (2R,4S,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid ChemAxon average_mass 614.4511 ChemAxon mono_mass 614.147267476 ChemAxon smiles [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)C(O)=O)[C@H](O)[C@H](O)CO ChemAxon formula C20H31N4O16P ChemAxon inchi InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1 ChemAxon inchikey TXCIAUNLDRJGJZ-BILDWYJOSA-N ChemAxon polar_surface_area 320.69 ChemAxon refractivity 125.42 ChemAxon polarizability 53.81 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14646 Specdb::CMs 37958 Specdb::CMs 530336 Specdb::CMs 530337 Specdb::CMs 530338 Specdb::CMs 530339 Specdb::CMs 530340 Specdb::CMs 530341 Specdb::CMs 530342 Specdb::CMs 530343 Specdb::CMs 530344 Specdb::CMs 530345 Specdb::CMs 530346 Specdb::CMs 530347 Specdb::CMs 530348 Specdb::CMs 530349 Specdb::CMs 530350 Specdb::CMs 530351 Specdb::CMs 530352 Specdb::CMs 530353 Specdb::CMs 530354 Specdb::CMs 530355 Specdb::CMs 530356 Specdb::CMs 530357 Specdb::CMs 530358 Specdb::NmrOneD 21422 Specdb::NmrOneD 21423 Specdb::NmrOneD 21424 Specdb::NmrOneD 21425 Specdb::NmrOneD 21426 Specdb::NmrOneD 21427 Specdb::NmrOneD 21428 Specdb::NmrOneD 21429 Specdb::NmrOneD 21430 Specdb::NmrOneD 21431 Specdb::NmrOneD 21432 Specdb::NmrOneD 21433 Specdb::NmrOneD 21434 Specdb::NmrOneD 21435 Specdb::NmrOneD 21436 Specdb::NmrOneD 21437 Specdb::NmrOneD 21438 Specdb::NmrOneD 21439 Specdb::NmrOneD 21440 Specdb::NmrOneD 21441 Specdb::MsMs 253176 Specdb::MsMs 253177 Specdb::MsMs 253178 Specdb::MsMs 273117 Specdb::MsMs 273118 Specdb::MsMs 273119 Specdb::MsMs 2404802 Specdb::MsMs 2404803 Specdb::MsMs 2404804 Specdb::MsMs 2530197 Specdb::MsMs 2530198 Specdb::MsMs 2530199 HMDB0001176 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823