ContaminantDB: 6-amino-5-formamido-1,3-dimethyluracil

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:13:43 UTC

Update Date

2016-11-09 01:23:20 UTC

Accession Number

CHEM045404

Identification

Common Name

6-amino-5-formamido-1,3-dimethyluracil

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
N-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carboximidate	Generator

Chemical Formula

C₇H₁₀N₄O₃

Average Molecular Mass

198.182 g/mol

Monoisotopic Mass

198.075 g/mol

CAS Registry Number

7597-60-6

IUPAC Name

N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carboximidic acid

Traditional Name

N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carboximidic acid

SMILES

CN1C(N)=C(N=CO)C(=O)N(C)C1=O

InChI Identifier

InChI=1S/C7H10N4O3/c1-10-5(8)4(9-3-12)6(13)11(2)7(10)14/h3H,8H2,1-2H3,(H,9,12)

InChI Key

ZNDGAXCBZGSJGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-arylamides

Alternative Parents

Substituents

N-arylamide
Aminopyrimidine
Pyrimidone
Hydropyrimidine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Lactam
Urea
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Organic oxide
Carbonyl group
Organooxygen compound
Primary amine
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	7.75 g/L	ALOGPS
logP	-0.97	ALOGPS
logP	-1.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	1.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.8 m³·mol⁻¹	ChemAxon
Polarizability	18.43 Å³	ChemAxon
Number of Rings	1	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	splash10-014j-0900000000-702bfd63d8b0af9f074c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02t9-0900000000-e4fd9f09b3190e8ae17f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-9500000000-d8ed6bba3ee7f1270aa6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00p4-7900000000-7778b56f540c2094d6dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-9800000000-e220b71ea164a87cac84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7l-9200000000-d7a43c2b93dc33d6a186	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

82070

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

6-amino-5-formamido-1,3-dimethyluracil (CHEM045404)

Structure for CHEM045404: 6-amino-5-formamido-1,3-dimethyluracil