ChemFOnt: Showing chemical card for 2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid (CFc000163651)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:40 UTC

Chemfont ID

CFc000163651

Molecule Identification

Common Name

2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid

Definition

2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid belongs to the class of organic compounds known as imidazole ribonucleosides and ribonucleotides. These are organic compounds in which the C-1 of a ribosyl moiety is N-linked to an imidazole ring. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety. This class does not contain benzimidazole nucleosides and nucleotides. 2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetate	Generator
2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulphooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetate	Generator
2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulphooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid	Generator

Chemical Formula

C₁₀H₁₄N₂O₉S

Average Molecular Weight

338.29

Monoisotopic Molecular Weight

338.042001213

IUPAC Name

2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid

Traditional Name

{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]imidazol-4-yl}acetic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1OS(O)(=O)=O)N1C=NC(CC(O)=O)=C1

InChI Identifier

InChI=1S/C10H14N2O9S/c13-3-6-9(21-22(17,18)19)8(16)10(20-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16H,1,3H2,(H,14,15)(H,17,18,19)

InChI Key

XPBZUWSVMVREBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazole ribonucleosides and ribonucleotides. These are organic compounds in which the C-1 of a ribosyl moiety is N-linked to an imidazole ring. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety. This class does not contain benzimidazole nucleosides and nucleotides.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Imidazole ribonucleosides and ribonucleotides

Sub Class

Not Available

Direct Parent

Imidazole ribonucleosides and ribonucleotides

Alternative Parents

Substituents

Imidazole ribonucleoside
Glycosyl compound
N-glycosyl compound
Imidazolyl carboxylic acid derivative
Monosaccharide
N-substituted imidazole
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Primary alcohol
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	10.7 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3.9	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	6.16	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.41 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	66.54 m³·mol⁻¹	ChemAxon
Polarizability	29.52 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

HMDB0183279

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid (CFc000163651)

MOL for CFc000163651 (2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid)

3D MOL for CFc000163651 (2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid)

3D SDF for CFc000163651 (2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid)

3D-SDF for CFc000163651 (2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid)

PDB for CFc000163651 (2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid)

3D PDB for CFc000163651 (2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid)

SMILES for CFc000163651 (2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid)

INCHI for CFc000163651 (2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid)

Structure for CFc000163651 (2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid)

3D Structure for CFc000163651 (2-{1-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid)