ChemFOnt: Showing chemical card for 5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid (CFc000161230)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:20 UTC

Chemfont ID

CFc000161230

Molecule Identification

Common Name

5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid

Definition

5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylate	Generator
5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulphonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylate	Generator
5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulphonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid	Generator

Chemical Formula

C₁₇H₁₉ClN₆O₁₃S

Average Molecular Weight

582.88

Monoisotopic Molecular Weight

582.0419336

IUPAC Name

5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid

Traditional Name

5-[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)aminosulfonyl]-3-chloro-1-methylpyrazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=NC(N=C(O)NS(=O)(=O)C2=C(C(O)=O)C(Cl)=NN2C)=N1

InChI Identifier

InChI=1S/C17H19ClN6O13S/c1-24-12(6(13(28)29)11(18)22-24)38(33,34)23-17(32)21-16-19-4(35-2)3-5(20-16)36-15-9(27)7(25)8(26)10(37-15)14(30)31/h3,7-10,15,25-27H,1-2H3,(H,28,29)(H,30,31)(H2,19,20,21,23,32)

InChI Key

OZHGKQJSIKTJOJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Glycosyl compound
O-glycosyl compound
Pyrazole-4-carboxylic acid or derivatives
Alkyl aryl ether
Beta-hydroxy acid
Sulfonylurea
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyrimidine
Organosulfonic acid or derivatives
Sulfonyl
Heteroaromatic compound
Aminosulfonyl compound
Vinylogous halide
Azole
Pyrazole
Vinylogous amide
Organic sulfonic acid or derivatives
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboxylic acid
Polyol
Acetal
Azacycle
Carboxylic acid derivative
Ether
Oxacycle
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Organosulfur 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	0.9 g/L	ALOGPS
logP	0	ALOGPS
logP	-0.36	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	0.93	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	285.34 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	132.64 m³·mol⁻¹	ChemAxon
Polarizability	49.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0180822

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 5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid (CFc000161230)

MOL for CFc000161230 (5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid)

3D MOL for CFc000161230 (5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid)

3D SDF for CFc000161230 (5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid)

3D-SDF for CFc000161230 (5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid)

PDB for CFc000161230 (5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid)

3D PDB for CFc000161230 (5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid)

SMILES for CFc000161230 (5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid)

INCHI for CFc000161230 (5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid)

Structure for CFc000161230 (5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid)

3D Structure for CFc000161230 (5-{[({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methoxypyrimidin-2-yl}-C-hydroxycarbonimidoyl)amino]sulfonyl}-3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid)