ChemFOnt: Showing chemical card for 1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid (CFc000136175)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:33 UTC

Chemfont ID

CFc000136175

Molecule Identification

Common Name

1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid

Definition

1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic 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. Based on a literature review very few articles have been published on 1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylate	Generator
1-{3,4-dihydroxy-5-[(sulphooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylate	Generator
1-{3,4-dihydroxy-5-[(sulphooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid	Generator

Chemical Formula

C₁₀H₁₄N₄O₉S

Average Molecular Weight

366.3

Monoisotopic Molecular Weight

366.048149221

IUPAC Name

1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid

Traditional Name

1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamidoimidazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(COS(O)(=O)=O)OC(C1O)N1C=NC(C(O)=O)=C1NC=N

InChI Identifier

InChI=1S/C10H14N4O9S/c11-2-12-8-5(10(17)18)13-3-14(8)9-7(16)6(15)4(23-9)1-22-24(19,20)21/h2-4,6-7,9,15-16H,1H2,(H2,11,12)(H,17,18)(H,19,20,21)

InChI Key

XUOVAYCFTMOSSH-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
Pentose monosaccharide
Monosaccharide sulfate
Imidazole-4-carbonyl group
Monosaccharide
N-substituted imidazole
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Azole
Imidazole
Organic sulfuric acid or derivatives
Heteroaromatic compound
Tetrahydrofuran
Vinylogous amide
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Azacycle
Amidine
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid amidine
Carboxylic acid derivative
Carboxylic acid
Formamidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Alcohol
Imine
Organic oxide
Hydrocarbon derivative
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	6.46 g/L	ALOGPS
logP	-2	ALOGPS
logP	-6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	8.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.58 m³·mol⁻¹	ChemAxon
Polarizability	31.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0155767

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 1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid (CFc000136175)

MOL for CFc000136175 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D MOL for CFc000136175 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D SDF for CFc000136175 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D-SDF for CFc000136175 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

PDB for CFc000136175 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D PDB for CFc000136175 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

SMILES for CFc000136175 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

INCHI for CFc000136175 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

Structure for CFc000136175 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)

3D Structure for CFc000136175 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-imidazole-4-carboxylic acid)