ChemFOnt: Showing chemical card for 3-carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylic acid (CFc000141556)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:02 UTC

Chemfont ID

CFc000141556

Molecule Identification

Common Name

3-carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylic acid

Definition

3-carbamimidamido-5-oxo-4,5-dihydropyrazine-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 a significant number of articles have been published on 3-carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylate	Generator

Chemical Formula

C₆H₇N₅O₃

Average Molecular Weight

197.154

Monoisotopic Molecular Weight

197.054889105

IUPAC Name

3-carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylic acid

Traditional Name

3-carbamimidamido-5-oxo-4H-pyrazine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(=N)NC1=C(N=CC(=O)N1)C(O)=O

InChI Identifier

InChI=1S/C6H7N5O3/c7-6(8)11-4-3(5(13)14)9-1-2(12)10-4/h1H,(H,13,14)(H5,7,8,10,11,12)

InChI Key

PTCHHSWYSMYVAY-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
Vinylogous amide
Heteroaromatic compound
Lactam
Guanidine
Carboxylic acid derivative
Azacycle
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Imine
Organopnictogen compound
Organic oxygen 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	0.71 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-3.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	11.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	140.66 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.54 m³·mol⁻¹	ChemAxon
Polarizability	16.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0161148

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-5-oxo-4,5-dihydropyrazine-2-carboxylic acid (CFc000141556)

MOL for CFc000141556 (3-carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylic acid)

3D MOL for CFc000141556 (3-carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylic acid)

3D SDF for CFc000141556 (3-carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylic acid)

3D-SDF for CFc000141556 (3-carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylic acid)

PDB for CFc000141556 (3-carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylic acid)

3D PDB for CFc000141556 (3-carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylic acid)

SMILES for CFc000141556 (3-carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylic acid)

INCHI for CFc000141556 (3-carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylic acid)

Structure for CFc000141556 (3-carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylic acid)

3D Structure for CFc000141556 (3-carbamimidamido-5-oxo-4,5-dihydropyrazine-2-carboxylic acid)