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Showing Compound 1,7-Dimethylguanosine (FDB022767)

Record Information
Version1.0
Creation date2011-09-21 00:19:16 UTC
Update date2015-07-21 06:57:21 UTC
Primary IDFDB022767
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,7-Dimethylguanosine
Description1,7-dimethylguanosine is a modified ribonucleoside. 1,7-dimethylguanosine is formed in tRNA enzymatic methylation. 1,7-Dimethylguanosine was found to be formed in high amounts in the tRNA methylation reaction at high concentrations of methylating agents.1,7-dimethylguanosine has a possible connection to chemical cancerogenesis and to the aberrant increase of tRNA methylases activity in tumor tissues. The amount of 1,7-dimethylguanosine produced by the kidney is higher than that produced by the liver. The immediate precursor in the formation of 1,7-dimethylguanosine in tRNA appears to be 1-methylguanosine. An accumulation of modified ribonucleosides appears in the serum of uremic patients. (PMID: 7046770, 6164398, 7259877, 7159514, 9607216) [HMDB]
CAS Number69453-64-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility6.18 g/LALOGPS
logP-1.8ALOGPS
logP-6.5ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)11.72ChemAxon
pKa (Strongest Basic)1.25ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area140.25 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity85.26 m³·mol⁻¹ChemAxon
Polarizability30.55 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H17N5O5
IUPAC name2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxidooxolan-2-yl]-1,7-dimethyl-6-oxo-6,7-dihydro-1H-9λ⁵-purin-9-ylium
InChI IdentifierInChI=1S/C12H17N5O5/c1-15-4-17(11-8(20)7(19)5(3-18)22-11)9-6(15)10(21)16(2)12(13)14-9/h4-5,7-8,11,18-19H,3H2,1-2H3,(H2,13,14)/t5-,7-,8-,11-/m1/s1
InChI KeyAISVAXNALHBFPC-IOSLPCCCSA-N
Isomeric SMILESCN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])C2=C1C(=O)N(C)C(N)=N2
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
  • 6-oxopurine
  • Hypoxanthine
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Pyrimidone
  • Monosaccharide
  • N-substituted imidazole
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Tetrahydrofuran
  • Secondary alcohol
  • Lactam
  • Organoheterocyclic compound
  • Oxacycle
  • Azacycle
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Amine
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic zwitterion
  • Alkoxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,7-Dimethylguanosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ul3-5190000000-b6efd1b0de6f867dfef1Spectrum
Predicted GC-MS1,7-Dimethylguanosine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pdi-6914300000-55a8e845530a17b1def6Spectrum
Predicted GC-MS1,7-Dimethylguanosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0901000000-ff3d53947e369807a1a62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-644d98aff8beb3c230d82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0900000000-ed639b094f6f657cdd6b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-0978000000-d999459b8228690b03472017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0920000000-7f9f2e8bd0a05e57db972017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-2900000000-dae0f412572a1d88a8242017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0902000000-92506f2955e30691cc392021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-bf2000feeb7b932cc0b12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-2910000000-0f7615343b7eb1969bfa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003r-0911000000-5748212a364a9de4d0042021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-e17f62224c72bd0c388a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-2910000000-70e877dfb2209a63c9c12021-09-23View Spectrum
NMRNot Available
ChemSpider ID140757
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID160130
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01961
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference