Showing metabocard for 1,7-Dimethylguanosine (BMDB0001961)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:49:11 UTC
Update Date2020-04-22 15:09:10 UTC
BMDB IDBMDB0001961
Secondary Accession Numbers
  • BMDB01961
Metabolite Identification
Common Name1,7-Dimethylguanosine
Description1,7-Dimethylguanosine 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. Based on a literature review a small amount of articles have been published on 1,7-Dimethylguanosine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,7-DimethylguanosineMeSH
Chemical FormulaC12H17N5O5
Average Molecular Weight311.2939
Monoisotopic Molecular Weight311.122968679
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
Traditional Name2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxidooxolan-2-yl]-1,7-dimethyl-6-oxo-9λ⁵-purin-9-ylium
CAS Registry Number69453-64-1
SMILES
CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])C2=C1C(=O)N(C)C(N)=N2
InChI Identifier
InChI=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
Chemical Taxonomy
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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001961
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022767
KNApSAcK IDNot Available
Chemspider ID140757
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound160130
PDB IDNot Available
ChEBI ID165836
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available