Record Information
Version1.0
Creation date2011-09-21 01:37:44 UTC
Update date2019-11-26 03:21:27 UTC
Primary IDFDB028311
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methyladenine
Description3-Methyladenine, also known as 3-ma nucleobase, belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 3-Methyladenine is a strong basic compound (based on its pKa). 3-Methyladenine exists in all living species, ranging from bacteria to humans. 3-Methyladenine has been detected, but not quantified in, several different foods, such as cascade huckleberries, gingers, winged beans, carrots, and dates. This could make 3-methyladenine a potential biomarker for the consumption of these foods.
CAS Number5142-23-4
Structure
Thumb
Synonyms
SynonymSource
3-Methyl-3H-adenineChEBI
3-METHYL-3H-purin-6-ylamineChEBI
6-Amino-3-methylpurineChEBI
3-Methyl-3H-purin-6-amineHMDB
3-Methyl-3H-purin-6-amine (acd/name 4.0)HMDB
3-Methyl-3H-purin-6-ylamine (acd/name 4.0)HMDB
3-Methyl-adenineHMDB
3-MA nucleobaseHMDB
N(3)-MethyladenineHMDB
3-methyl-3H-Purin-6-aminehmdb
3-methyl-3H-purin-6-amine (ACD/Name 4.0)hmdb
3-methyl-3H-purin-6-ylamine (ACD/Name 4.0)hmdb
3-methyl-Adeninehmdb
Predicted Properties
PropertyValueSource
Water Solubility1.81 g/LALOGPS
logP-1.1ALOGPS
logP-0.31ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)17.3ChemAxon
pKa (Strongest Basic)3.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.62 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.5 m³·mol⁻¹ChemAxon
Polarizability14.48 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H7N5
IUPAC name3-methyl-3H-purin-6-amine
InChI IdentifierInChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
InChI KeyFSASIHFSFGAIJM-UHFFFAOYSA-N
Isomeric SMILESCN1C=NC(N)=C2N=CN=C12
Average Molecular Weight149.1533
Monoisotopic Molecular Weight149.070145249
Classification
Description Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent6-aminopurines
Alternative Parents
Substituents
  • 6-aminopurine
  • Aminopyrimidine
  • Imidolactam
  • Pyrimidine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
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
GC-MS3-Methyladenine, 1 TMS, GC-MS Spectrumsplash10-0a4i-4980000000-d3e94e4150e2b870d9b2Spectrum
GC-MS3-Methyladenine, 1 TMS, GC-MS Spectrumsplash10-0a4i-3890000000-235f39119df7c967e9baSpectrum
GC-MS3-Methyladenine, non-derivatized, GC-MS Spectrumsplash10-0a4i-2980000000-251ceed13f156eff1fc4Spectrum
GC-MS3-Methyladenine, 1 TMS, GC-MS Spectrumsplash10-0ab9-9760000000-e3d1a7f774e6bfb718aeSpectrum
GC-MS3-Methyladenine, non-derivatized, GC-MS Spectrumsplash10-0a4i-4980000000-d3e94e4150e2b870d9b2Spectrum
GC-MS3-Methyladenine, non-derivatized, GC-MS Spectrumsplash10-0a4i-3890000000-235f39119df7c967e9baSpectrum
GC-MS3-Methyladenine, non-derivatized, GC-MS Spectrumsplash10-0a4i-2980000000-251ceed13f156eff1fc4Spectrum
GC-MS3-Methyladenine, non-derivatized, GC-MS Spectrumsplash10-0ab9-9760000000-e3d1a7f774e6bfb718aeSpectrum
Predicted GC-MS3-Methyladenine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dj-6900000000-26ef3d4c1c9edc2697efSpectrum
Predicted GC-MS3-Methyladenine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-0udi-0900000000-b32577a48ebafc94ae9aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-0udi-1900000000-485f684fffa023d0050eSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-0udi-4900000000-6b3b3dd2f2f2d875bf14Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-0a59-9800000000-fe6c9700b9c081b8697aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-0udi-1900000000-b4a28f0f1bd551992615Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positivesplash10-0udi-0900000000-8db506e73a05ea922d94Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positivesplash10-0udi-0900000000-f67b128eb2b6ac7139b4Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-0900000000-b32577a48ebafc94ae9aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-1900000000-485f684fffa023d0050eSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-4900000000-49dc94a0b10083c8230fSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a59-9800000000-fe6c9700b9c081b8697aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-1900000000-b4a28f0f1bd551992615Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-0900000000-8db506e73a05ea922d94Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-0900000000-f67b128eb2b6ac7139b4Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0udi-0900000000-e564522269418ab462fbSpectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0udi-0900000000-f67b128eb2b6ac7139b4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-53161ff2cee1a6ff34d7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-1ab536fe3bbb9bdfde76Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0giv-9600000000-a22dc2c9e956ce0b2b86Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-31965d8430668c1cef72Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-2900000000-1c6ebd899170870682a9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pc0-5900000000-23b69a04a094c620fe7fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-0fdae69660ea9759916eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-ca190dc061692e2ec221Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-b683819a0ea24a91254fSpectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider ID1610
ChEMBL IDCHEMBL292268
KEGG Compound IDC00913
Pubchem Compound ID1673
Pubchem Substance IDNot Available
ChEBI ID38635
Phenol-Explorer IDNot Available
DrugBank IDDB04104
HMDB IDHMDB11600
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDADK
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
Enzymes
NameGene NameUniProt ID
DNA-3-methyladenine glycosylaseMPGP29372
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference