ChemFOnt: Showing chemical card for 3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid (CFc000139706)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:27 UTC

Chemfont ID

CFc000139706

Molecule Identification

Common Name

3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid

Definition

3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-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 very few articles have been published on 3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylate	Generator
3-Carbamimidamido-6-[1,2-dihydroxy-3-(sulphooxy)propyl]-3,4-dihydropyrazine-2-carboxylate	Generator
3-Carbamimidamido-6-[1,2-dihydroxy-3-(sulphooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid	Generator

Chemical Formula

C₉H₁₃N₅O₈S

Average Molecular Weight

351.29

Monoisotopic Molecular Weight

351.048483573

IUPAC Name

3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid

Traditional Name

3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-4H-pyrazine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(=N)N=C1NC=C(N=C1C(O)=O)C(O)C(O)COS(O)(=O)=O

InChI Identifier

InChI=1S/C9H13N5O8S/c10-9(11)14-7-5(8(17)18)13-3(1-12-7)6(16)4(15)2-22-23(19,20)21/h1,4,6,15-16H,2H2,(H,17,18)(H,19,20,21)(H4,10,11,12,14)

InChI Key

NZLHWCHXYVDPAX-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
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Imidolactam
Organic sulfuric acid or derivatives
Heteroaromatic compound
Vinylogous amide
1,2-diol
Secondary alcohol
Azacycle
Carboxylic acid derivative
Carboximidamide
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Imine
Aromatic alcohol
Organic oxide
Alcohol
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	0.58 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3.4	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	15.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	227.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.04 m³·mol⁻¹	ChemAxon
Polarizability	30.7 Å³	ChemAxon
Number of Rings	1	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

HMDB0159298

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-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid (CFc000139706)

MOL for CFc000139706 (3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid)

3D MOL for CFc000139706 (3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid)

3D SDF for CFc000139706 (3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid)

3D-SDF for CFc000139706 (3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid)

PDB for CFc000139706 (3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid)

3D PDB for CFc000139706 (3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid)

SMILES for CFc000139706 (3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid)

INCHI for CFc000139706 (3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid)

Structure for CFc000139706 (3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid)

3D Structure for CFc000139706 (3-carbamimidamido-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-3,4-dihydropyrazine-2-carboxylic acid)