ContaminantDB: 2'',6''-O-Diacetyloninin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 21:24:31 UTC

Update Date

2016-11-09 01:17:48 UTC

Accession Number

CHEM023982

Identification

Common Name

2'',6''-O-Diacetyloninin

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₂N₄O₂

Average Molecular Mass

208.217 g/mol

Monoisotopic Mass

208.096 g/mol

CAS Registry Number

441045-22-3

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

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-0790000000-3a373bb287ef425480e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053u-1910000000-35f56f74b776702cf204	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-2900000000-e37898e48a8c538bcd03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1950000000-ccabfc985c9182946a59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06w9-4910000000-5783aebe0838845d9653	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-9500000000-903039f63c0b78db5dc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0590000000-81a74b853c2f5f939b83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-0970000000-e39e5c4f47484546f20c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053s-9800000000-b80a0d52e37bdb89a279	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-0960000000-449a0bd43e80523e94aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-6b0431f2a7edd381ae93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-3900000000-32615bb3e3ffc58c7b5a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0302015

FooDB ID

FDB001748

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

389864

ChEBI ID

Not Available

PubChem Compound ID

441045

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2'',6''-O-Diacetyloninin (CHEM023982)

Structure for CHEM023982: 2'',6''-O-Diacetyloninin