N2,N2-Dimethylguanin (CED0087164)

Record Information

Version

1.0

Creation Date

2016-06-03 13:40:43 UTC

Update Date

2026-03-27 01:35:37 UTC

SynCED ID

CED0087164

Secondary Accession Numbers

CHEM045776

Identification

Common Name

N2,N2-Dimethylguanin

Class

Small Molecule

Description

N2,N2-Dimethylguanin is an organic compound with the formula C7H9N5O and an average molecular weight of 179.18 g/mol. N2,N2-Dimethylguanin belongs to the purines and purine derivatives, a subclass of imidazopyrimidines within the organic compounds. This substance has been identified in indoor air, specifically within air, dust, and atmospheric transport. The recorded route of exposure for this compound is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₉N₅O

Average Molecular Mass

179.183 g/mol

Monoisotopic Mass

179.081 g/mol

CAS Registry Number

1445-15-4

IUPAC Name

2-(dimethylamino)-6,7-dihydro-1H-purin-6-one

Traditional Name

2-(dimethylamino)-1,7-dihydropurin-6-one

SMILES

CN(C)C1=NC2=C(NC=N2)C(=O)N1

InChI Identifier

InChI=1S/C7H9N5O/c1-12(2)7-10-5-4(6(13)11-7)8-3-9-5/h3H,1-2H3,(H2,8,9,10,11,13)

InChI Key

XMSMHKMPBNTBOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Hypoxanthines

Alternative Parents

Substituents

6-oxopurine
Hypoxanthine
Dialkylarylamine
Aminopyrimidine
Pyrimidone
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Imidazole
Azole
Azacycle
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	2.08 g/L	ALOGPS
logP	-0.48	ALOGPS
logP	-0.57	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.29	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	73.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.4 m³·mol⁻¹	ChemAxon
Polarizability	17.52 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-9893e63314ed5f299e89	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-e1648e0352c7270d7bf6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052g-9600000000-45ca4d9d2bca0851c25a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-9059880e35a4f1850b41	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-63b1669d637ac002669f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-4b41a45ca14483196004	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
781.0 Log mg/kg [440:1400]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000537	Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.	Electrical & Electronic Equipment	PubChem
CEDs000549	Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.	Food, food processing & cookware	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000698	Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.	Mining & metal processing	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.421 Statistical Significance 0.3565 Supporting Reference Compounds 996 E-value 2775.71
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.421 Statistical Significance 0.3465 Supporting Reference Compounds 733 E-value 2697.55
Click to view 3D structure	Leucine-rich repeat serine/threonine-protein kinase 2	Q5S007	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.421 Statistical Significance 0.2405 Supporting Reference Compounds 336 E-value 1872.27
Click to view 3D structure	Adenosine receptor A2b	P29275	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.255 Low confidence Statistical Significance 0.0827 Supporting Reference Compounds 187 E-value 643.58
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.255 Low confidence Statistical Significance 0.0733 Supporting Reference Compounds 221 E-value 570.479
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.325 Statistical Significance 0.4183 Supporting Reference Compounds 906 E-value 3256.43
Click to view 3D structure	Adenosine receptor A1	P47745	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.26 Low confidence Statistical Significance 0.0097 Supporting Reference Compounds 38 E-value 75.2023
Click to view 3D structure	Adenosine receptor A2a	P30543	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.255 Low confidence Statistical Significance 0.0994 Supporting Reference Compounds 174 E-value 773.51
Click to view 3D structure	Adenosine receptor A2a	P46616	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.26 Low confidence Statistical Significance 0.0113 Supporting Reference Compounds 27 E-value 87.9696
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.26 Low confidence Statistical Significance 0.2295 Supporting Reference Compounds 303 E-value 1786.87
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.245 Low confidence Statistical Significance 0.27 Supporting Reference Compounds 391 E-value 2102.32
Click to view 3D structure	Xanthine dehydrogenase	O54050	Rhodobacter capsulatus	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.224 Low confidence Statistical Significance 3.50e-04 Supporting Reference Compounds 1 E-value 2.72472
Click to view 3D structure	Purine nucleoside phosphorylase	P00491	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.226 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 19 E-value 19.0731
Click to view 3D structure	Guanine deaminase	Q9Y2T3	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.3 Statistical Significance 7.00e-05 Supporting Reference Compounds 3 E-value 0.544945
Click to view 3D structure	Queuine tRNA-ribosyltransferase catalytic subunit 1	Q9BXR0	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.219 Low confidence Statistical Significance 0.0064 Supporting Reference Compounds 1 E-value 49.9014
Click to view 3D structure	S-methyl-5'-thioinosine phosphorylase	Q9HZK1	Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 /JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.224 Low confidence Statistical Significance 2.70e-04 Supporting Reference Compounds 4 E-value 2.10193
Click to view 3D structure	Adenosine receptor A2b	P29276	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.255 Low confidence Statistical Significance 0.0325 Supporting Reference Compounds 36 E-value 253.088
Click to view 3D structure	Serine/threonine-protein kinase Chk2	O96017	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.421 Statistical Significance 0.5669 Supporting Reference Compounds 537 E-value 4413.04
Click to view 3D structure	Casein kinase II subunit alpha	P68400	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.325 Statistical Significance 0.5957 Supporting Reference Compounds 593 E-value 4637.17
Click to view 3D structure	3-phosphoinositide-dependent protein kinase 1	O15530	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.421 Statistical Significance 0.6114 Supporting Reference Compounds 591 E-value 4759.62
Click to view 3D structure	MAP/microtubule affinity-regulating kinase 3	P27448	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.421 Statistical Significance 0.6272 Supporting Reference Compounds 627 E-value 4883.09
Click to view 3D structure	Tyrosine-protein kinase ZAP-70	P43403	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.421 Statistical Significance 0.3725 Supporting Reference Compounds 199 E-value 2899.73
Click to view 3D structure	Protein-tyrosine kinase 2-beta	Q14289	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.421 Statistical Significance 0.5687 Supporting Reference Compounds 414 E-value 4427.44
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.244 Low confidence Statistical Significance 0.6908 Supporting Reference Compounds 742 E-value 5378.21
Click to view 3D structure	Purine nucleoside phosphorylase	Q8T9Z7	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.22 Low confidence Statistical Significance 2.90e-04 Supporting Reference Compounds 7 E-value 2.25763