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Showing Compound N2,N2-Dimethylguanosine (FDB023432)

Record Information
Version1.0
Creation date2011-09-21 00:29:53 UTC
Update date2015-07-21 06:57:43 UTC
Primary IDFDB023432
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN2,N2-Dimethylguanosine
DescriptionN2,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 Number2140-67-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,2-DimethylguanosineChEBI
2-(Dimethylamino)-9-(beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-oneChEBI
2-Dimethylamino-6-oxypurine ribosideChEBI
m22gChEBI
N2-DimethylguanosineChEBI
2-(Dimethylamino)-9-(b-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-oneGenerator
2-(Dimethylamino)-9-(β-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-oneGenerator
N,N- DimethylguanosineHMDB
N,N-Dimethyl-guanosineHMDB
m(2)2gMeSH, HMDB
m2(2)gMeSH, HMDB
N(2),N(2)-DimethylguanosineMeSH, HMDB
m(2)(2)gMeSH, HMDB
N2,N2-DimethylguanosineMeSH
2-(dimethylamino)-9-(b-D-Ribofuranosyl)-1,9-dihydro-6H-purin-6-oneGenerator
2-(dimethylamino)-9-(beta-D-Ribofuranosyl)-1,9-dihydro-6H-purin-6-oneChEBI
2-(dimethylamino)-9-(β-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-oneGenerator
N,N- dimethylguanosinehmdb
N,N-dimethyl-Guanosinehmdb
Predicted Properties
PropertyValueSource
Water Solubility13.7 g/LALOGPS
logP-1.2ALOGPS
logP-1.6ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)7.85ChemAxon
pKa (Strongest Basic)2.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.26 m³·mol⁻¹ChemAxon
Polarizability30.38 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H17N5O5
IUPAC name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-6,9-dihydro-3H-purin-6-one
InChI IdentifierInChI=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 KeyRSPURTUNRHNVGF-IOSLPCCCSA-N
Isomeric SMILESCN(C)C1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Average Molecular Weight311.2939
Monoisotopic Molecular Weight311.122968679
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.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleosides
Sub ClassNot Available
Direct ParentPurine 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN2,N2-Dimethylguanosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ac3-9180000000-6b74485ca69b8a0937c1Spectrum
Predicted GC-MSN2,N2-Dimethylguanosine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01c0-3391310000-26de80f9bc78e87a644aSpectrum
Predicted GC-MSN2,N2-Dimethylguanosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSN2,N2-Dimethylguanosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) 10V, Positivesplash10-001i-0900000000-6033a973f510df066a112019-03-07View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0901000000-ee7f601ba19e92eb30002021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001i-0900000000-1ee81ff6672079088e872021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-001i-1900000000-d79f213e790ad370a66e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0059-0900000000-20a29955f6b438cd3fa12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-004i-0901000000-1701dcf20f0234b63b6d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03di-0309000000-1bbce8944068addfb2612021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-95ebcc742789eafc2b3b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0904000000-49681e90d78457e6d0c92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-001i-0900000000-b320e8e065d43857d0a52021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-03di-0309000000-d555efe7388f8c08d0e52021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-8a37caef7033915dada72021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-004i-0900000000-4412ec0093a05d259e3c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-91ed5c716462a0de56ed2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-16a2c20e204fd9a3725c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-03e9-0709000000-956e2532e241964d69e92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-0138cd5cbbbc494c7b3f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-f21ba6a3e1d687e0fe982021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001i-3900000000-b511ad9d8a15f64f7f662021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0913000000-0a30a8ffbe4d72e234cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-8d944e0314b44af1f0272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-1900000000-ec4fb5d37def9d84c5a52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-0759000000-2b4a326aad3ce87ea5e32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0910000000-10561e691bbf8dac63d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1900000000-c3a8e7eb56de154adbdb2016-08-03View Spectrum
NMRNot Available
ChemSpider ID83878
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID92919
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB04824
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference