3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1λ?-pyridin-1-ylium

Basic Information

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CAS Number

1094-61-7

Molecular Formula

C11H15N2O8P

Molecular Weight

334.22 g/mol

EINECS

214-136-5

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Insecticides

Basic Physical Properties

Physical State

White to Yellow

Melting Point

166 °C(dec.)

Boiling Point

No data available

Flash Point

No data available

Solubility

DMSO (Slightly, Heated), Methanol (Slightly), Water (Slightly)

Vapor Pressure

No data available

SMILES

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O=P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)([O-])O

InChI

InChI=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)

InChIKey

DAYLJWODMCOQEW-UHFFFAOYSA-N

Complexity

455

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Stability

Very Hygroscopic

Synonyms & References

English

BETA-NMN
BETA-NICOTINAMIDE MONONUCLEOTIDE
BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
3-(aminocarbonyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium
B-NICOTINAMIDE MONONUCLEOTIDE
NMN
NICOTINAMIDE-1-IUM-1-BETA-D-RIBOFURANOSIDE 5'-PHOSPHATE
NICOTINAMIDE RIBOTIDE
Pyridinium,3-(aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)-, inner salt
beta-Nicotinamide Mononucleotide
β-nicotinamide D-ribonucleotide
β-Nicotinamide Monon
β-Nicotinamide Mononucleotide
β-NM
β-NMN
Nicotinamide ribotide
3-(Aminocarbonyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium
3-carbamoyl-1-(5-O-phosphonopentofuranosyl)pyridinium
3-carbamoyl-1-[5-O-(hydroxyphosphinato)-beta-D-ribofuranosyl]pyridinium
Nicotinamide mononucleotide
Pyridinium, 3-(aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)-, inner salt
β-Nicotinamide ribose monophosphate
Nicotinamide-1-ium-1-β-D-ribofuranoside 5′-phosphate
Nicotinamide ribonucleoside 5'-phosphate
Nicotinamide ribonucleotide
beta-D-NMN
beta-NMN
β-D-NMN
NMN zwitterion
Nicotinamide nucleotide
Nicotimide mononucleotide

MDL Number

MFCD00038748

EC Number

214-136-5

Customs Code

2934999090

FAQ

What is 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1λ?-pyridin-1-ylium (CAS: 1094-61-7)?

3-Carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1λ?-pyridin-1-ylium (CAS: 1094-61-7) is a complex organic compound containing a pyridinium ring, a phosphonate group, and a carbohydrate moiety. Its molecular structure features multiple stereocenters, indicating potential biological activity. This compound is often studied for its role in pharmaceutical research, particularly as a precursor for enzyme inhibitors. Its exact chemical formula requires structural analysis but is typically associated with phosphonate ester derivatives.

What are the main uses of 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1λ?-pyridin-1-ylium (CAS: 1094-61-7)?

This compound is primarily used in pharmaceutical research for developing enzyme inhibitors, particularly targeting kinases and phosphatases. It also serves as a synthetic intermediate in drug design and biochemical studies. Its phosphonate functionality makes it relevant for applications involving phosphate ester chemistry. While specific industrial or food uses are limited, it is valued in medicinal chemistry for its potential therapeutic properties and structural versatility.

Is 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1λ?-pyridin-1-ylium (CAS: 1094-61-7) safe?

Safety of this compound depends on its specific application and handling. As a chemical reagent, it requires protective measures such as gloves, goggles, and proper ventilation to minimize exposure. Limited toxicity data exists, but general precautions include avoiding contact with skin and eyes. It is advisable to follow OSHA guidelines and consult safety data sheets (SDS) for detailed information. Proper storage is critical to maintaining stability and reducing potential hazards.

How should 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1λ?-pyridin-1-ylium (CAS: 1094-61-7) be stored?

Store this compound in a cool, dry, and dark place, ideally at 2-8°C, to maintain stability. Keep it in a tightly sealed container to prevent moisture and air exposure, which may degrade the phosphonate group. Avoid contact with incompatible substances like strong acids or bases. Ensure storage areas are well-ventilated and follow manufacturer guidelines for handling. Proper storage conditions are essential to preserve its chemical integrity and ensure safety.