ChemFOnt: Showing chemical card for 6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000136429)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:58 UTC

Chemfont ID

CFc000136429

Molecule Identification

Common Name

6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-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 6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[3-Carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₂₁N₅O₁₀

Average Molecular Weight

431.358

Monoisotopic Molecular Weight

431.128841896

IUPAC Name

6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(=O)C1=NC(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)=C(NC(N)=N)NC1

InChI Identifier

InChI=1S/C15H21N5O10/c1-3(21)6(22)4-2-18-11(20-15(16)17)5(19-4)13(28)30-14-9(25)7(23)8(24)10(29-14)12(26)27/h3,7-10,14,18,21,23-25H,2H2,1H3,(H,26,27)(H4,16,17,20)

InChI Key

MGKYBQUIBFXYGO-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
Alpha-amino acid or derivatives
Beta-hydroxy acid
Acyloin
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Pyran
Alpha-hydroxy ketone
Vinylogous amide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Guanidine
Ketimine
Ketone
Secondary alcohol
Azacycle
Oxacycle
Acetal
Secondary amine
Organic 1,3-dipolar compound
Polyol
Carboximidamide
Organoheterocyclic compound
Secondary aliphatic amine
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organopnictogen compound
Carbonyl group
Organic oxide
Alcohol
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Imine
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	1.25 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-4.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	9.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	257.11 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	113.49 m³·mol⁻¹	ChemAxon
Polarizability	40.04 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

HMDB0156021

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 6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000136429)

MOL for CFc000136429 (6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000136429 (6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000136429 (6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000136429 (6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000136429 (6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000136429 (6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000136429 (6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000136429 (6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000136429 (6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000136429 (6-[3-carbamimidamido-6-(2-hydroxypropanoyl)-4,5-dihydropyrazine-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)