Showing metabocard for Nebularine (BMDB0109656)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-05 15:49:16 UTC
Update Date2020-05-05 18:40:48 UTC
BMDB IDBMDB0109656
Secondary Accession NumbersNone
Metabolite Identification
Common NameNebularine
DescriptionNebularine, also known as N-D-ribosylpurine or 1FKW, 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 very few articles have been published on Nebularine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1FKWHMDB
3-DeazaadenosineHMDB
9-(beta -D-Ribofuranosyl)purineHMDB
9-(beta-D-Ribofuranosyl)-9H-purineHMDB
9-(beta-D-Ribofuranosyl)purineHMDB
9-b-D-Ribofuranosyl-9H-purine, 9ci, 8ciHMDB
9-beta -RibofuranosylpurineHMDB
9-beta-D-Ribofuranosyl-9H-purineHMDB
9-beta-RibofuranosylpurineHMDB
9-Purine ribonucleosideHMDB
9beta-D-Ribofuranosyl-9H-purineHMDB
N-D-RibosylpurineHMDB
Nebularin (e)HMDB
Nebularin e)HMDB
Nebularin(e)HMDB
PURHMDB
Purine nucleosideHMDB
Purine ribonucleosideHMDB
Purine ribosideHMDB
Purine-1-D-ribofuranosideHMDB
Purine-9-beta-D-ribofuranosideHMDB
PurinosineHMDB
Ribosyl-isopurineHMDB
Ribosyl-purineHMDB
RibosylpurineHMDB
NebularineMeSH
Chemical FormulaC10H12N4O4
Average Molecular Weight252.2267
Monoisotopic Molecular Weight252.085854892
IUPAC Name2-(hydroxymethyl)-5-(9H-purin-9-yl)oxolane-3,4-diol
Traditional Namenebularine
CAS Registry NumberNot Available
SMILES
OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2
InChI Identifier
InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2
InChI KeyMRWXACSTFXYYMV-UHFFFAOYSA-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
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monosaccharide
  • N-substituted imidazole
  • Pyrimidine
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Tetrahydrofuran
  • Secondary alcohol
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Primary alcohol
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.99ALOGPS
logP-1.9ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)12.45ChemAxon
pKa (Strongest Basic)2.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.52 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.18 m³·mol⁻¹ChemAxon
Polarizability23.46 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0029956
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001236
KNApSAcK IDC00018685
Chemspider ID217498
KEGG Compound IDC01736
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound248425
PDB IDNot Available
ChEBI ID139743
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available