1.0 2016-10-03 18:34:07 UTC 2020-04-22 15:49:01 UTC BMDB0012206 BMDB12206 CMP-N-glycoloylneuraminate CMP-N-Glycoloylneuraminic acid (2S,4S,6R)-6-[(2S)-3-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-1,2-dihydroxypropyl]-5-[(1,2-dihydroxyethylidene)amino]-2,4-dihydroxyoxane-2-carboxylate C20H31N4O17P 630.453 630.142182552 (2S,4S,6R)-6-[(2S)-3-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-1,2-dihydroxypropyl]-5-[(1,2-dihydroxyethylidene)amino]-2,4-dihydroxyoxane-2-carboxylic acid (2S,4S,6R)-6-[(2S)-3-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-1,2-dihydroxypropyl]-5-[(1,2-dihydroxyethylidene)amino]-2,4-dihydroxyoxane-2-carboxylic acid [H][C@](O)(COP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O)C([H])(O)[C@]1([H])O[C@@](O)(C[C@]([H])(O)C1([H])N=C(O)CO)C(O)=O InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(34)22-10)17-15(31)14(30)9(40-17)6-39-42(36,37)38-5-8(27)13(29)16-12(23-11(28)4-25)7(26)3-20(35,41-16)18(32)33/h1-2,7-9,12-17,25-27,29-31,35H,3-6H2,(H,23,28)(H,32,33)(H,36,37)(H2,21,22,34)/t7-,8-,9+,12?,13?,14+,15+,16+,17+,20-/m0/s1 AOOQVSNKZOZOHI-JICSJHSASA-N belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety. Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine ribonucleotides Pyrimidine ribonucleoside monophosphates Alpha hydroxy acids and derivatives Azacyclic compounds C-glucuronides C-glycosyl compounds Carbonyl compounds Carboximidic acids Carboxylic acids Dialkyl phosphates Glycosylamines Hemiacetals Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Hydroxypyrimidines Monocarboxylic acids and derivatives Monosaccharide phosphates Neuraminic acids Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Pentose phosphates Primary alcohols Propargyl-type 1,3-dipolar organic compounds Pyrans Secondary alcohols Tetrahydrofurans Alcohol Alkyl phosphate Alpha-hydroxy acid Aromatic heteromonocyclic compound Azacycle C-glucuronide C-glycosyl compound Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Carboxylic acid derivative Dialkyl phosphate Glycosyl compound Hemiacetal Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Hydroxy acid Hydroxypyrimidine Monocarboxylic acid or derivatives Monosaccharide Monosaccharide phosphate N-glycosyl compound Neuraminic acid Organic 1,3-dipolar compound 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 Primary alcohol Propargyl-type 1,3-dipolar organic compound Pyran Pyrimidine Pyrimidine ribonucleoside monophosphate Secondary alcohol Tetrahydrofuran Aromatic heteromonocyclic compounds Solid logp -2.37 ALOGPS logs -1.83 ALOGPS logp -5.6 ChemAxon pka_strongest_acidic 1.75 ChemAxon pka_strongest_basic 2.45 ChemAxon iupac (2S,4S,6R)-6-[(2S)-3-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-1,2-dihydroxypropyl]-5-[(1,2-dihydroxyethylidene)amino]-2,4-dihydroxyoxane-2-carboxylic acid ChemAxon average_mass 630.453 ChemAxon mono_mass 630.142182552 ChemAxon smiles [H][C@](O)(COP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O)C([H])(O)[C@]1([H])O[C@@](O)(C[C@]([H])(O)C1([H])N=C(O)CO)C(O)=O ChemAxon formula C20H31N4O17P ChemAxon inchi InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(34)22-10)17-15(31)14(30)9(40-17)6-39-42(36,37)38-5-8(27)13(29)16-12(23-11(28)4-25)7(26)3-20(35,41-16)18(32)33/h1-2,7-9,12-17,25-27,29-31,35H,3-6H2,(H,23,28)(H,32,33)(H,36,37)(H2,21,22,34)/t7-,8-,9+,12?,13?,14+,15+,16+,17+,20-/m0/s1 ChemAxon inchikey AOOQVSNKZOZOHI-JICSJHSASA-N ChemAxon polar_surface_area 345.4 ChemAxon refractivity 139.06 ChemAxon polarizability 55.17 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 19 ChemAxon donor_count 12 ChemAxon physiological_charge -2 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 1226944 Specdb::MsMs 1226945 Specdb::MsMs 1226946 Specdb::MsMs 1342540 Specdb::MsMs 1342541 Specdb::MsMs 1342542