ChemFOnt: Showing chemical card for Alloxan (CFc000001709)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:46:24 UTC

Chemfont ID

CFc000001709

Molecule Identification

Common Name

Alloxan

Definition

2221

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,5,6(1H,3H)-Pyrimidinetetrone	ChEBI
2,4,5,6-Pyrimidinetetrone	ChEBI
2,4,5,6-Tetraoxohexahydropyrimidine	ChEBI
5,6-Dioxouracil	ChEBI
5-Oxobarbituric acid	ChEBI
Alloxane	ChEBI
Mesoxalylcarbamide	ChEBI
Mesoxalylurea	ChEBI
NSC 7169	ChEBI
Pyrimidinetetrone	ChEBI
5-Oxobarbitate	Generator
5-Oxobarbitic acid	Generator
2,4,5,6-Pyrimidintetron	HMDB
2,4,5,6-Pyrimidintetrone	HMDB
5-oxo-Barbiturate	HMDB
5-oxo-Barbituric acid	HMDB
Alloxan 7169	HMDB
Alloxan tetrahydrat	HMDB
Mesoxalyl-urea	HMDB

Chemical Formula

C₄H₂N₂O₄

Average Molecular Weight

142.0697

Monoisotopic Molecular Weight

142.001456562

IUPAC Name

1,3-diazinane-2,4,5,6-tetrone

Traditional Name

alloxan

CAS Registry Number

50-71-5

SMILES

O=C1NC(=O)C(=O)C(=O)N1

InChI Identifier

InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)

InChI Key

HIMXGTXNXJYFGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Pyrimidone
Hydropyrimidine
2,5-dihydropyrimidine
Ketone
Carbonic acid derivative
Cyclic ketone
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

pyrimidone (CHEBI:76451 )
an amine (CPD-3684 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0002818)

Tissue

Epithelium

Epidermis (HMDB: HMDB0002818)

Organ

Pancreas (HMDB: HMDB0002818)

Cell

Hematocyte

Platelet (HMDB: HMDB0002818)

Source

Endogenous

Endogenous (HMDB: HMDB0002818)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	10.2 g/L	ALOGPS
logP	-0.85	ALOGPS
logP	-0.91	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	7.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.34 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	26.77 m³·mol⁻¹	ChemAxon
Polarizability	10.3 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