ChemFOnt: Showing chemical card for 2'',6''-O-Diacetyloninin (CFc000281531)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:00 UTC

Chemfont ID

CFc000281531

Molecule Identification

Common Name

2'',6''-O-Diacetyloninin

Definition

2'',6''-o-diacetyloninin belongs to pteridines and derivatives class of compounds. Those are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. 2'',6''-o-diacetyloninin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2'',6''-o-diacetyloninin can be found in soy bean, which makes 2'',6''-o-diacetyloninin a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₂N₄O₂

Average Molecular Weight

208.2172

Monoisotopic Molecular Weight

208.096025648

IUPAC Name

(1R,2S)-1-(7,8-dihydropteridin-6-yl)propane-1,2-diol

Traditional Name

(1R,2S)-1-(7,8-dihydropteridin-6-yl)propane-1,2-diol

CAS Registry Number

441045-22-3

SMILES

C[C@H](O)[C@H](O)C1=NC2=CN=CN=C2NC1

InChI Identifier

InChI=1S/C9H12N4O2/c1-5(14)8(15)6-3-11-9-7(13-6)2-10-4-12-9/h2,4-5,8,14-15H,3H2,1H3,(H,10,11,12)/t5-,8-/m0/s1

InChI Key

BQADMILWYUBNTA-XNCJUZBTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Not Available

Direct Parent

Pteridines and derivatives

Alternative Parents

Substituents

Pteridine
Secondary aliphatic/aromatic amine
Pyrimidine
Imidolactam
Heteroaromatic compound
1,2-diol
Ketimine
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organic 1,3-dipolar compound
Azacycle
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Imine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302015)

Food

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.17 g/L	ALOGPS
logP	-0.61	ALOGPS
logP	-0.77	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	4.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.71 m³·mol⁻¹	ChemAxon
Polarizability	20.43 Å³	ChemAxon
Number of Rings	2	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

HMDB0302015

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001748

KNApSAcK ID

Not Available

Chemspider ID

389864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441045

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2'',6''-O-Diacetyloninin (CFc000281531)

MOL for CFc000281531 (2'',6''-O-Diacetyloninin)

3D MOL for CFc000281531 (2'',6''-O-Diacetyloninin)

3D SDF for CFc000281531 (2'',6''-O-Diacetyloninin)

3D-SDF for CFc000281531 (2'',6''-O-Diacetyloninin)

PDB for CFc000281531 (2'',6''-O-Diacetyloninin)

3D PDB for CFc000281531 (2'',6''-O-Diacetyloninin)

SMILES for CFc000281531 (2'',6''-O-Diacetyloninin)

INCHI for CFc000281531 (2'',6''-O-Diacetyloninin)

Structure for CFc000281531 (2'',6''-O-Diacetyloninin)

3D Structure for CFc000281531 (2'',6''-O-Diacetyloninin)