Showing Compound N2,N2-Dimethylguanosine (FDB023432)

Record Information

Version

1.0

Creation date

2011-09-21 00:29:53 UTC

Update date

2015-07-21 06:57:43 UTC

Primary ID

FDB023432

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N2,N2-Dimethylguanosine

Description

N2,N2-Dimethylguanosine, also known as M22G, belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. N2,N2-Dimethylguanosine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N2,N2-dimethylguanosine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N2,N2-Dimethylguanosine.

CAS Number

2140-67-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2,2-Dimethylguanosine	ChEBI
2-(Dimethylamino)-9-(b-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one	Generator
2-(dimethylamino)-9-(b-D-Ribofuranosyl)-1,9-dihydro-6H-purin-6-one	Generator
2-(Dimethylamino)-9-(beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one	ChEBI
2-(dimethylamino)-9-(beta-D-Ribofuranosyl)-1,9-dihydro-6H-purin-6-one	ChEBI
2-(Dimethylamino)-9-(β-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one	Generator
2-(dimethylamino)-9-(β-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one	Generator
2-Dimethylamino-6-oxypurine riboside	ChEBI
m(2)(2)g	MeSH, HMDB
m(2)2g	MeSH, HMDB

Showing 1 to 10 of 19 entries

Predicted Properties

Property	Value	Source
Water Solubility	13.7 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.6	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	2.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.26 m³·mol⁻¹	ChemAxon
Polarizability	30.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H17N5O5

IUPAC name

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-6,9-dihydro-3H-purin-6-one

InChI Identifier

InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1

InChI Key

RSPURTUNRHNVGF-IOSLPCCCSA-N

Isomeric SMILES

CN(C)C1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Average Molecular Weight

311.2939

Monoisotopic Molecular Weight

311.122968679

Classification

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
Hypoxanthine
Pentose monosaccharide
Imidazopyrimidine
Purine
Dialkylarylamine
Aminopyrimidine
Hydroxypyrimidine
Monosaccharide
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methylguanosine (CHEBI:19289 )

Ontology

Biofluid and excreta:

Source:

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	N2,N2-Dimethylguanosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ac3-9180000000-6b74485ca69b8a0937c1	Spectrum
Predicted GC-MS	N2,N2-Dimethylguanosine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01c0-3391310000-26de80f9bc78e87a644a	Spectrum
Predicted GC-MS	N2,N2-Dimethylguanosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N2,N2-Dimethylguanosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-001i-1900000000-d79f213e790ad370a66e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0059-0900000000-20a29955f6b438cd3fa1	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0901000000-1701dcf20f0234b63b6d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0309000000-1bbce8944068addfb261	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900000000-95ebcc742789eafc2b3b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0309000000-d555efe7388f8c08d0e5	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-004i-0900000000-4412ec0093a05d259e3c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-91ed5c716462a0de56ed	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) 10V, Positive	splash10-001i-0900000000-6033a973f510df066a11	2019-03-07	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0901000000-ee7f601ba19e92eb3000	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0900000000-1ee81ff6672079088e87	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0904000000-49681e90d78457e6d0c9	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0900000000-b320e8e065d43857d0a5	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-8a37caef7033915dada7	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0900000000-16a2c20e204fd9a3725c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-03e9-0709000000-956e2532e241964d69e9	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-0138cd5cbbbc494c7b3f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-f21ba6a3e1d687e0fe98	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-3900000000-b511ad9d8a15f64f7f66	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0900000000-2391230a8b33e68d459b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-03e9-0709000000-057ab6ac2589b80194f0	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-ce6965fbbcad719a81b7	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900000000-fd4a6954268248ad2cdc	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-0759000000-2b4a326aad3ce87ea5e3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0910000000-10561e691bbf8dac63d5	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

83878

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

92919

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB04824

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound N2,N2-Dimethylguanosine (FDB023432)

Structure for FDB023432 (N2,N2-Dimethylguanosine)