ChemFOnt: Showing chemical card for 3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid (CFc000164317)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:53 UTC

Chemfont ID

CFc000164317

Molecule Identification

Common Name

3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid

Definition

3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid belongs to the class of organic compounds known as pyrazine carboxylic acids. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid groups. Based on a literature review very few articles have been published on 3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5-thieno[2,3-b]pyrazine-2-carboxylate	Generator
3-Carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulphanyl)-5-oxo-5-thieno[2,3-b]pyrazine-2-carboxylate	Generator
3-Carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulphanyl)-5-oxo-5-thieno[2,3-b]pyrazine-2-carboxylic acid	Generator
3-carbamimidamido-6-(1,2-Dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylate	Generator
3-carbamimidamido-6-(1,2-Dihydroxyethyl)-7-(methylsulphanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylate	Generator
3-carbamimidamido-6-(1,2-Dihydroxyethyl)-7-(methylsulphanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid	Generator

Chemical Formula

C₁₁H₁₃N₅O₅S₂

Average Molecular Weight

359.38

Monoisotopic Molecular Weight

359.035810887

IUPAC Name

3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5lambda4-thieno[2,3-b]pyrazine-2-carboxylic acid

Traditional Name

3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5lambda4-thieno[2,3-b]pyrazine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CSC1=C(C(O)CO)S(=O)C2=NC(NC(N)=N)=C(N=C12)C(O)=O

InChI Identifier

InChI=1S/C11H13N5O5S2/c1-22-6-4-9(23(21)7(6)3(18)2-17)15-8(16-11(12)13)5(14-4)10(19)20/h3,17-18H,2H2,1H3,(H,19,20)(H4,12,13,15,16)

InChI Key

DWTKPVNYGQKVQW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazine carboxylic acids. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazine carboxylic acids

Alternative Parents

Substituents

Pyrazine carboxylic acid
Aryl thioether
Alkylarylthioether
Thiophene sulfoxide
Imidolactam
Thiophene
Vinylogous amide
Heteroaromatic compound
Guanidine
1,2-diol
Secondary alcohol
Azacycle
Carboxylic acid derivative
Carboxylic acid
Sulfenyl compound
Carboximidamide
Monocarboxylic acid or derivatives
Thioether
Hydrocarbon derivative
Organic nitrogen compound
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic alcohol
Imine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Alcohol
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	4.52 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.2	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.69 m³·mol⁻¹	ChemAxon
Polarizability	33.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0184028

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-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid (CFc000164317)

MOL for CFc000164317 (3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid)

3D MOL for CFc000164317 (3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid)

3D SDF for CFc000164317 (3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid)

3D-SDF for CFc000164317 (3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid)

PDB for CFc000164317 (3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid)

3D PDB for CFc000164317 (3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid)

SMILES for CFc000164317 (3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid)

INCHI for CFc000164317 (3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid)

Structure for CFc000164317 (3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid)

3D Structure for CFc000164317 (3-carbamimidamido-6-(1,2-dihydroxyethyl)-7-(methylsulfanyl)-5-oxo-5λ⁴-thieno[2,3-b]pyrazine-2-carboxylic acid)