ChemFOnt: Showing chemical card for 3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid (CFc000164351)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:56 UTC

Chemfont ID

CFc000164351

Molecule Identification

Common Name

3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid

Definition

3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-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 3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylate	Generator
3-Carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulphinylthieno[2,3-b]pyrazine-2-carboxylate	Generator
3-Carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulphinylthieno[2,3-b]pyrazine-2-carboxylic acid	Generator

Chemical Formula

C₁₇H₂₁N₅O₁₁S₂

Average Molecular Weight

535.5

Monoisotopic Molecular Weight

535.067898864

IUPAC Name

3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid

Traditional Name

3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CS(=O)C1=C(SC2=NC(NC(N)=N)=C(N=C12)C(O)=O)C(CO)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C17H21N5O11S2/c1-35(31)11-4-13(21-12(22-17(18)19)5(20-4)14(27)28)34-10(11)3(2-23)32-16-8(26)6(24)7(25)9(33-16)15(29)30/h3,6-9,16,23-26H,2H2,1H3,(H,27,28)(H,29,30)(H4,18,19,21,22)

InChI Key

KDCAKQYFWKWVAS-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
Pyrazine carboxylic acid
Pyrazine carboxylic acid or derivatives
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyrazine
Imidolactam
Vinylogous amide
Thiophene
Heteroaromatic compound
Secondary alcohol
Sulfoxide
Guanidine
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Carboximidamide
Sulfinyl compound
Azacycle
Oxacycle
Acetal
Polyol
Alcohol
Carbonyl group
Imine
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Organosulfur compound
Organic nitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.73 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-4.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.18	ChemAxon
pKa (Strongest Basic)	7.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	278.73 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	127.2 m³·mol⁻¹	ChemAxon
Polarizability	48.82 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

HMDB0184062

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 3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid (CFc000164351)

MOL for CFc000164351 (3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid)

3D MOL for CFc000164351 (3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid)

3D SDF for CFc000164351 (3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid)

3D-SDF for CFc000164351 (3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid)

PDB for CFc000164351 (3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid)

3D PDB for CFc000164351 (3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid)

SMILES for CFc000164351 (3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid)

INCHI for CFc000164351 (3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid)

Structure for CFc000164351 (3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid)

3D Structure for CFc000164351 (3-carbamimidamido-6-{1-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxyethyl}-7-methanesulfinylthieno[2,3-b]pyrazine-2-carboxylic acid)