ChemFOnt: Showing chemical card for Nicotinic acid ribonucleotide (CFc000235112)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:32 UTC

Chemfont ID

CFc000235112

Molecule Identification

Common Name

Nicotinic acid ribonucleotide

Definition

3-carboxy-1-{5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl}-1λ⁵-pyridin-1-ylium belongs to the class of organic compounds known as nicotinic acid nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinic acid or a derivative thereof. 3-carboxy-1-{5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl}-1λ⁵-pyridin-1-ylium is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nicotinate mononucleotide	Generator
Nicotinic acid ribonucleotide	MeSH

Chemical Formula

C₁₁H₁₄NO₉P

Average Molecular Weight

335.205

Monoisotopic Molecular Weight

335.040618033

IUPAC Name

3-carboxy-1-{5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl}-1λ⁵-pyridin-1-ylium

Traditional Name

Namn

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC1COP(O)([O-])=O)[N+]1=CC=CC(=C1)C(O)=O

InChI Identifier

InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)

InChI Key

JOUIQRNQJGXQDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nicotinic acid nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinic acid or a derivative thereof.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyridine nucleotides

Sub Class

Nicotinic acid nucleotides

Direct Parent

Nicotinic acid nucleotides

Alternative Parents

Substituents

Nicotinic-acid-nucleotide
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyridine
Pyridinium
Alkyl phosphate
Vinylogous amide
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
1,2-diol
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic zwitterion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.61 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-5.4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	160.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	68.76 m³·mol⁻¹	ChemAxon
Polarizability	28.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4484

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Nicotinic acid ribonucleotide (CFc000235112)

MOL for CFc000235112 (Nicotinic acid ribonucleotide)

3D MOL for CFc000235112 (Nicotinic acid ribonucleotide)

3D SDF for CFc000235112 (Nicotinic acid ribonucleotide)

3D-SDF for CFc000235112 (Nicotinic acid ribonucleotide)

PDB for CFc000235112 (Nicotinic acid ribonucleotide)

3D PDB for CFc000235112 (Nicotinic acid ribonucleotide)

SMILES for CFc000235112 (Nicotinic acid ribonucleotide)

INCHI for CFc000235112 (Nicotinic acid ribonucleotide)

Structure for CFc000235112 (Nicotinic acid ribonucleotide)

3D Structure for CFc000235112 (Nicotinic acid ribonucleotide)