ChemFOnt: Showing chemical card for 1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid (CFc000139798)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:34 UTC

Chemfont ID

CFc000139798

Molecule Identification

Common Name

1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid

Definition

1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)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-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylate	Generator

Chemical Formula

C₁₆H₂₂N₄O₁₂

Average Molecular Weight

462.368

Monoisotopic Molecular Weight

462.123422164

IUPAC Name

1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid

Traditional Name

1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamidopyrazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)N1N=CC(C(O)=O)=C1NC=N

InChI Identifier

InChI=1S/C16H22N4O12/c17-3-18-12-4(14(26)27)1-19-20(12)13-9(25)10(5(2-21)30-13)31-16-8(24)6(22)7(23)11(32-16)15(28)29/h1,3,5-11,13,16,21-25H,2H2,(H2,17,18)(H,26,27)(H,28,29)

InChI Key

JGUZSCKGAIOINR-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-o-glucuronide
O-glucuronide
1-ribofuranosylpyrazole
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
Pyrazole-4-carboxylic acid or derivatives
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Pyran
Azole
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Pyrazole
Secondary alcohol
Amidine
Acetal
Organoheterocyclic compound
Azacycle
Oxacycle
Polyol
Carboxylic acid amidine
Carboxylic acid derivative
Carboxylic acid
Formamidine
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Imine
Carbonyl group
Organic nitrogen compound
Alcohol
Primary alcohol
Organonitrogen 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	18.1 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-5.1	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	0.18	ChemAxon
pKa (Strongest Basic)	8.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	257.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	118.3 m³·mol⁻¹	ChemAxon
Polarizability	41.65 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

HMDB0159390

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-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid (CFc000139798)

MOL for CFc000139798 (1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

3D MOL for CFc000139798 (1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

3D SDF for CFc000139798 (1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

3D-SDF for CFc000139798 (1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

PDB for CFc000139798 (1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

3D PDB for CFc000139798 (1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

SMILES for CFc000139798 (1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

INCHI for CFc000139798 (1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

Structure for CFc000139798 (1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)

3D Structure for CFc000139798 (1-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl}-5-methanimidamido-1H-pyrazole-4-carboxylic acid)