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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 17:55:20 UTC
Update Date2022-03-07 03:18:21 UTC
HMDB IDHMDB0240713
Secondary Accession NumbersNone
Metabolite Identification
Common Name9-Methyladenine
Description9-Methyladenine 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. 9-Methyladenine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 9-Methyladenine.
Structure
Thumb
Synonyms
ValueSource
N9-MethyladenineChEBI
Chemical FormulaC6H7N5
Average Molecular Weight149.1533
Monoisotopic Molecular Weight149.070145249
IUPAC Name9-methyl-9H-purin-6-amine
Traditional Name9H-purin-6-amine, 9-methyl-
CAS Registry NumberNot Available
SMILES
CN1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)
InChI KeyWRXCXOUDSPTXNX-UHFFFAOYSA-N
Chemical Taxonomy
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
  • N-substituted imidazole
  • Pyrimidine
  • Imidolactam
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Azacycle
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.12ALOGPS
logP-0.31ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)18.6ChemAxon
pKa (Strongest Basic)5.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.62 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.5 m³·mol⁻¹ChemAxon
Polarizability14.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-163.79230932474
DeepCCS[M+Na]+138.90930932474
AllCCS[M+H]+134.832859911
AllCCS[M+H-H2O]+130.332859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-128.332859911
AllCCS[M+Na-2H]-129.432859911
AllCCS[M+HCOO]-130.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9-MethyladenineCN1C=NC2=C(N)N=CN=C122145.1Standard polar33892256
9-MethyladenineCN1C=NC2=C(N)N=CN=C121736.4Standard non polar33892256
9-MethyladenineCN1C=NC2=C(N)N=CN=C121671.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
9-Methyladenine,1TMS,isomer #1CN1C=NC2=C(N[Si](C)(C)C)N=CN=C211870.9Semi standard non polar33892256
9-Methyladenine,1TMS,isomer #1CN1C=NC2=C(N[Si](C)(C)C)N=CN=C211812.1Standard non polar33892256
9-Methyladenine,1TMS,isomer #1CN1C=NC2=C(N[Si](C)(C)C)N=CN=C212927.9Standard polar33892256
9-Methyladenine,2TMS,isomer #1CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C211867.8Semi standard non polar33892256
9-Methyladenine,2TMS,isomer #1CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C211881.2Standard non polar33892256
9-Methyladenine,2TMS,isomer #1CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C212529.5Standard polar33892256
9-Methyladenine,1TBDMS,isomer #1CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C212108.8Semi standard non polar33892256
9-Methyladenine,1TBDMS,isomer #1CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C211967.7Standard non polar33892256
9-Methyladenine,1TBDMS,isomer #1CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C212981.9Standard polar33892256
9-Methyladenine,2TBDMS,isomer #1CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C212269.6Semi standard non polar33892256
9-Methyladenine,2TBDMS,isomer #1CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C212297.8Standard non polar33892256
9-Methyladenine,2TBDMS,isomer #1CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C212601.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9-Methyladenine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyladenine 10V, Positive-QTOFsplash10-0udi-0900000000-b0b2c7bd9b2ad50b0a192019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyladenine 20V, Positive-QTOFsplash10-0udi-0900000000-ed6925b823a5ec2cd3652019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyladenine 40V, Positive-QTOFsplash10-053r-9800000000-3f3e266848c7c3da19e82019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyladenine 10V, Negative-QTOFsplash10-0002-0900000000-3b97b7c952c5cd7754342019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyladenine 20V, Negative-QTOFsplash10-0002-0900000000-726eb83f3fc5ea5b06d92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyladenine 40V, Negative-QTOFsplash10-001i-4900000000-b0daeafed920d578990b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyladenine 10V, Negative-QTOFsplash10-0002-0900000000-0fdae69660ea9759916e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyladenine 20V, Negative-QTOFsplash10-0002-0900000000-6a42bd65616f335000672021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyladenine 40V, Negative-QTOFsplash10-00lr-7900000000-05cce3ef4dd6286886be2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyladenine 10V, Positive-QTOFsplash10-0udi-0900000000-18eefbc35459f26a65702021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyladenine 20V, Positive-QTOFsplash10-0udi-0900000000-a10052ac2853504782282021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Methyladenine 40V, Positive-QTOFsplash10-0ac4-9300000000-b35797cba8329437783e2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62890
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69689
PDB IDNot Available
ChEBI ID40526
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available