BETA-NICOTINAMIDE MONONUCLEOTIDE CAS#: 1094-61-7; 凯望编码 (ChemWhat Code): 107733

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名BETA-NICOTINAMIDE MONONUCLEOTIDE
IUPAC Name[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
分子结构BETA-NICOTINAMIDE-MONONUCLEOTIDE-CAS-1094-61-7
CAS编号 1094-61-7
EINECS Number214-136-5
MDL NumberMFCD00038748
别名Nicotinamide ribotide;[(2R,3S,4R,5R)-5-(3-Carbamoyl-1-pyridiniumyl)-3,4-dihydroxytetrahydro-2-furanyl]methyl hydrogen phosphate;1094-61-7 [RN];3-(Aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)pyridinium Hydroxide Inner Salt;3-Carbamoyl-1-[5-O-(hydroxyphosphinato)-β-D-ribofuranosyl]pyridinium [ACD/IUPAC Name];3-Carbamoyl-1-[5-O-(hydroxyphosphinato)-β-D-ribofuranosyl]pyridinium [German] [ACD/IUPAC Name];3-Carbamoyl-1-[5-O-(hydroxyphosphinato)-β-D-ribofuranosyl]pyridinium [French] [ACD/IUPAC Name];3-Carbamoyl-1-b-D-ribofuranosylpyridinium Hydroxide 5′-(Dihydrogen Phosphate) Inner Salt;Pyridinium,3-(aminocarbonyl)-1-(5-O-phosphono-β-D-ribofuranosyl)-, inner salt [ACD/Index Name];pyridinium, 3-(hydroxyiminomethyl)-1-(5-O-phosphono-β-D-ribofuranosyl)-, inner salt;3-(aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)-Pyridinium hydroxide inner salt;3-(aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)-Pyridinium inner salt;3-(aminocarbonyl)-1-(5-O-phosphono-β-δ-ribofuranosyl)-Pyridinium hydroxide inner salt;3-(aminocarbonyl)-1-(5-O-phosphono-β-δ-ribofuranosyl)-Pyridinium inner salt;3-Carbamoyl-1-b-D-ribofuranosylpyridinium hydroxide 5′-phosphate inner salt;3-Carbamoyl-1-β-δ-ribofuranosylpyridinium hydroxide 5′-phosphate inner salt;b-D-NMN;b-NMN;Nicotinamide ribonucleoside 5′-phosphate;β-δ-NMN;((2R,3S,4R,5R)-5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl hydrogen phosphate;??-Nicotinamide mononucleotide;?-Nicotinamide Mononucleotide;?-NMN;[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate;¦Â-Nicotinamide mononucleotide;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]oxolan-2-yl]pyridine-5-carboxamide;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]pyridine-5-carboxamide;3-(aminocarbonyl)-1-(5-O-phosphonato-β-D-ribofuranosyl)pyridinium;3-(aminocarbonyl)-1-(5-O-phosphono-?-D-ribofuranosyl)-pyridinium, inner salt;3-(aminocarbonyl)-1-(5-O-phosphono-β-D-ribofuranosyl)pyridinium, inner salt;3-(aminocarbonyl)-1-[5-O-(hydroxyphosphinato)-β-D-ribofuranosyl]pyridinium;3570187 [Beilstein];3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1λ5-pyridin-1-ylium;3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1λ5-pyridin-1-ylium;3-carbamoyl-1-β-D-ribofuranosylpyridinium hydroxide 5′-(dihydrogen phosphate) inner salt;B-NICOTINAMIDE MONONUCLEOTIDE;EINECS 214-136-5;MFCD00038748;Nicotinamide D-ribonucleotide;nicotinamide mononucleotide;Nicotinamide nucleotide;Nicotinamide ribonucleotide;Nicotinamide-1-ium-1-β-D-ribofuranoside 5′-phosphate;NMN;NMN zwitterion;UNII:2KG6QX4W0V;UNII-2KG6QX4W0V;β-Nicotinamide D-ribonucleotide;β-Nicotinamide mononucleotide;β-NICOTINAMIDE MONONUCLEOTIDE[4-3H(N)];β-Nicotinamide ribonucleotide;β-Nicotinamide ribose monophosphate;β-NICOTINAMIDEMONONUCLEOTIDE;β-NMN
分子式C11H15N2O8P
分子量334.222
InChIInChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1
InChI KeyDAYLJWODMCOQEW-TURQNECASA-N
Canonical SMILESC1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N
Isomeric SMILESC1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N
Patent Information
Patent IDTitlePublication Date
US2018/334474NICOTINAMIDE MONONUCLEOTIDE DERIVATIVE AND SALT THEREOF, METHOD FOR PRODUCING SAME, TOPICAL SKIN PREPARATION, COSMETIC AND FOOD ADDITIVE2018

Physical Data

AppearanceWhite to yellowish powder
SolubilityMethanol (Slightly), Water (Slightly)
StabilityVery Hygroscopic
Melting Point＞96°C (dec.)
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Stability constant of the complex withD2O20bis(tetra-n-butylammonium) 6,8,15,17-tetrahydro-6,17:8,15-dimethanoheptacene-7,16-bismethylphosphonate

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hwater-d225400
Chemical shifts 13Cwater-d2100
Chemical shifts31Pwater-d225162
BETA-NICOTINAMIDE MONONUCLEOTIDE CAS#: 1094-61-7 HNMRBETA-NICOTINAMIDE MONONUCLEOTIDE CAS 1094-61-7 HNMR
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Absorption maxima2664200
Absorption maximaH2O266

Route of Synthesis (ROS)

Route of Synthesis (ROS) of BETA-NICOTINAMIDE MONONUCLEOTIDE CAS 1094-61-7
ConditionsYield
With ammonia In acetonitrile at -5 – 5℃; for 1h;

Experimental Procedure
-5 ° C, the content obtained in step c5′-nicotinic acid ethyl ester mononucleotide in an acetonitrile solution to react with ammonia gas,The reaction is exothermic, the reaction temperature is controlled below 5 ° C, and the ammonia gas is passed for about 30 minutes.Then, the reaction was stirred at -5 ° C for 30 min (Lc-Ms monitoring), and a large amount of sugar was precipitated.The acetonitrile layer was removed, then 20 mL of acetonitrile containing 2 mL of water was added and stirred at -5 ° C for 15 min.The acetonitrile layer was removed again, 20 mL of acetonitrile was added again, and stirred at -5 ° C for 15 min.The acetonitrile layer was removed to obtain an ammonium salt of a β-nicotinamide mononucleotide having a purity of 97percent of Lc-Ms.Removing the inorganic salt ammonium chloride and the like with a weakly basic anion exchange resin,Acidification removes excess ammonia,That is, an aqueous solution of β-nicotinamide mononucleotide having an HPLC purity of 97percent or more is obtained.Lyophilization gave 2.8 g of β-nicotinamide mononucleotide. The yield in this example was 80percent. 		80%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationNot dangerous goods
Away from light and add ice packs for transportation.
HS Code293499
StorageKeep in well-closed container under cold place (below 0°C) and away from direct sunlight, long term storage at -25℃ to -15℃
Shelf Life1 year
Market PriceUSD 5230/kg
Use Pattern
Pharmaceuticals
treatment of arteriosclerosis
treatment of diabetes
treatment of fatty liver disease
β-Nicotinamide mononucleotide (NMN) is used to study binding motifs within RNA aptamers and ribozyme activation processes involving β-nicotinamide mononucleotide (β-NMN)-activated RNA fragments.
treatment of hyperlipidemia
treatment of hypertension

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