ContaminantDB: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5'-(1H-isoindole-1,3(2H)-diylidene)bis-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:49:03 UTC

Update Date

2016-11-09 01:14:30 UTC

Accession Number

CHEM012056

Identification

Common Name

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5'-(1H-isoindole-1,3(2H)-diylidene)bis-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₉N₅O₆

Average Molecular Mass

367.277 g/mol

Monoisotopic Mass

367.055 g/mol

CAS Registry Number

36888-99-0

IUPAC Name

5-[3-(4,6-dihydroxy-2-oxo-2,5-dihydropyrimidin-5-ylidene)-2,3-dihydro-1H-isoindol-1-ylidene]-4,6-dihydroxy-2,5-dihydropyrimidin-2-one

Traditional Name

5-[3-(4,6-dihydroxy-2-oxopyrimidin-5-ylidene)-2H-isoindol-1-ylidene]-4,6-dihydroxypyrimidin-2-one

SMILES

OC1=NC(=O)N=C(O)C1=C1NC(C2=CC=CC=C12)=C1C(O)=NC(=O)N=C1O

InChI Identifier

InChI=1S/C16H9N5O6/c22-11-7(12(23)19-15(26)18-11)9-5-3-1-2-4-6(5)10(17-9)8-13(24)20-16(27)21-14(8)25/h1-4,17H,(H2,18,19,22,23,26)(H2,20,21,24,25,27)

InChI Key

JSBMGPVJAADXIZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindoles

Direct Parent

Isoindoles

Alternative Parents

Substituents

Barbiturate
Isoindole
N-acyl urea
Pyrimidone
Ureide
Benzenoid
1,3-diazinane
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Pyrrole
Dicarboximide
Urea
Carbonic acid derivative
Azacycle
Carboxylic acid derivative
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	0.082 g/L	ALOGPS
logP	0.46	ALOGPS
logP	-0.66	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	1.05	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	176.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.43 m³·mol⁻¹	ChemAxon
Polarizability	33.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-014i-0009000000-f090548fdfd8f2b67ab9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0093000000-c89469c240c534bfe5f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-0792000000-57bb0283d9d4c698b2c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3009000000-0900e79fa25ad44472c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kf-9017000000-00935abd470c3c9d06c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9010000000-c6f1ea7c4c293b11f878	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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5488898

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5'-(1H-isoindole-1,3(2H)-diylidene)bis- (CHEM012056)

Structure for CHEM012056: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5'-(1H-isoindole-1,3(2H)-diylidene)bis-