Record Information
Version1.0
Creation date2010-04-08 22:10:06 UTC
Update date2018-05-28 23:35:52 UTC
Primary IDFDB012323
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2'-Deoxyinosine
DescriptionIsolated from Phaseolus vulgaris (kidney bean). 2'-Deoxyinosine is found in pulses, yellow wax bean, and green bean.
CAS Number890-38-0
Structure
Thumb
Synonyms
SynonymSource
9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-olChEBI
9-(2-Deoxy-b-D-erythro-pentofuranosyl)-9H-purin-6-olGenerator
9-(2-Deoxy-β-D-erythro-pentofuranosyl)-9H-purin-6-olGenerator
2'-DeoxyinosineHMDB
2-Deoxy-inosineHMDB
9-(2-Deoxy-b-D-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-oneHMDB
9-(2-Deoxy-b-D-erythro-pentofuranosyl)-hypoxanthineHMDB
9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-hypoxanthineHMDB
9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-oneHMDB
9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-hypoxanthineHMDB
D-InoHMDB
delta-InoHMDB
DInosineHMDB
Deoxyribose-inosineHMDB
DeoxyinosineChEBI
9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-olmanual
9-(2-Deoxyribofuranosyl)hypoxanthinedb_source
Hypoxanthine 2-deoxyribosidedb_source
Predicted Properties
PropertyValueSource
Water Solubility10.1 g/LALOGPS
logP-1.7ALOGPS
logP-0.66ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)11.68ChemAxon
pKa (Strongest Basic)-0.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.52 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.97 m³·mol⁻¹ChemAxon
Polarizability23.69 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12N4O4
IUPAC name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol
InChI IdentifierInChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
InChI KeyVGONTNSXDCQUGY-RRKCRQDMSA-N
Isomeric SMILESOC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O
Average Molecular Weight252.23
Monoisotopic Molecular Weight252.085854882
Classification
Description belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleosides
Sub ClassPurine 2'-deoxyribonucleosides
Direct ParentPurine 2'-deoxyribonucleosides
Alternative Parents
Substituents
  • Purine 2'-deoxyribonucleoside
  • Hypoxanthine
  • Imidazopyrimidine
  • Purine
  • Hydroxypyrimidine
  • N-substituted imidazole
  • Pyrimidine
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Secondary alcohol
  • Azacycle
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 47.62%; H 4.80%; N 22.21%; O 25.37%DFC
Melting PointMp 218° dec.DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP9.444
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]30D -21 (c, 1 in H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0udi-0933100000-09d719c947c60bf0f309View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0zfr-0940000000-e72ee71b7bb48b638ddcView in MoNA
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0zfr-2930000000-4781d246f6996b2513f8View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-0933100000-09d719c947c60bf0f309View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0zfr-0940000000-e72ee71b7bb48b638ddcView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0zfr-2930000000-4781d246f6996b2513f8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-059x-9460000000-45b38a8f7526df1e95a5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0v6u-8976000000-3868aac5f35f48870953View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-000i-0900000000-699f2e0add16852a454cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-000i-1900000000-ab78094925c0c212f113View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-000i-5900000000-f14b9bd6e2a698307815View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0920000000-a304c7b397cc865f33d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-984f375947cefdcfb884View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-0900000000-9bc9620b62695f652342View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0290000000-5c34e254b55e1aa880ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0910000000-877252e0b2d402f920abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052u-3900000000-d17c7ebc047d144462a1View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0f79-9300000000-1d2cd609ae1f49c1960fView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID58569
ChEMBL IDCHEMBL1229971
KEGG Compound IDC05512
Pubchem Compound ID65058
Pubchem Substance IDNot Available
ChEBI ID28997
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00071
CRC / DFC (Dictionary of Food Compounds) IDHGH83-W:HGH83-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID45942
KNApSAcK IDNot Available
HET ID2ND
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
Enzymes
NameGene NameUniProt ID
Adenosine deaminaseADAP00813
Purine nucleoside phosphorylasePNPP00491
Pathways
NameSMPDB LinkKEGG Link
Purine MetabolismSMP00050 map00230
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference