ChemFOnt: Showing chemical card for 1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid (CFc000139802)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:35 UTC

Chemfont ID

CFc000139802

Molecule Identification

Common Name

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

Definition

1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid belongs to the class of organic compounds known as pyrazole ribonucleosides and ribonucleotides. These are nucleosides and nucleotides containing a pyrazole moiety is linked to a ribose (or ribose derivative). 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-pyrazole-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-pyrazole-4-carboxylate	Generator
1-{3,4-dihydroxy-5-[(sulphooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylate	Generator
1-{3,4-dihydroxy-5-[(sulphooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-pyrazole-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-pyrazole-4-carboxylic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(COS(O)(=O)=O)OC(C1O)N1N=CC(C(O)=O)=C1NC=N

InChI Identifier

InChI=1S/C10H14N4O9S/c11-3-12-8-4(10(17)18)1-13-14(8)9-7(16)6(15)5(23-9)2-22-24(19,20)21/h1,3,5-7,9,15-16H,2H2,(H2,11,12)(H,17,18)(H,19,20,21)

InChI Key

OJJOGZJXRQXQHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazole ribonucleosides and ribonucleotides. These are nucleosides and nucleotides containing a pyrazole moiety is linked to a ribose (or ribose derivative).

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrazole ribonucleosides and ribonucleotides

Sub Class

Not Available

Direct Parent

Pyrazole ribonucleosides and ribonucleotides

Alternative Parents

Substituents

1-ribofuranosylpyrazole
Glycosyl compound
N-glycosyl compound
Monosaccharide sulfate
Pentose monosaccharide
Pyrazole-4-carboxylic acid or derivatives
Sulfate-ester
Monosaccharide
Alkyl sulfate
Sulfuric acid ester
Sulfuric acid monoester
Vinylogous amide
Pyrazole
Heteroaromatic compound
Organic sulfuric acid or derivatives
Tetrahydrofuran
Azole
1,2-diol
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Formamidine
Hydrocarbon derivative
Organic oxygen compound
Imine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Alcohol
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	5.65 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	8.81	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	96.01 m³·mol⁻¹	ChemAxon
Polarizability	31.88 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

HMDB0159394

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-pyrazole-4-carboxylic acid (CFc000139802)

MOL for CFc000139802 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

3D MOL for CFc000139802 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

3D SDF for CFc000139802 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

3D-SDF for CFc000139802 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

PDB for CFc000139802 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

3D PDB for CFc000139802 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

SMILES for CFc000139802 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

INCHI for CFc000139802 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

Structure for CFc000139802 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

3D Structure for CFc000139802 (1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)