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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-02-26 19:03:18 UTC
Update Date2023-02-21 17:29:23 UTC
HMDB IDHMDB0059771
Secondary Accession Numbers
  • HMDB59771
Metabolite Identification
Common Name6-amino-5[N-methylformylamino]-1-methyluracil
Description6-amino-5[N-methylformylamino]-1-methyluracil belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group. 6-amino-5[N-methylformylamino]-1-methyluracil is a moderately basic compound (based on its pKa). These are compounds whose pyrimidine ring bears a ketone.
Structure
Data?1677000563
Synonyms
ValueSource
N-(6-Amino-4-hydroxy-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)ethanimidateGenerator
Chemical FormulaC7H10N4O3
Average Molecular Weight198.1793
Monoisotopic Molecular Weight198.075290206
IUPAC NameN-(6-amino-4-hydroxy-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)ethanimidic acid
Traditional NameN-(6-amino-4-hydroxy-1-methyl-2-oxopyrimidin-5-yl)ethanimidic acid
CAS Registry NumberNot Available
SMILES
CN1C(=O)N=C(O)C(N=C(C)O)=C1N
InChI Identifier
InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)11(2)7(14)10-6(4)13/h8H2,1-2H3,(H,9,12)(H,10,13,14)
InChI KeyXWCBQDPCEYHYRB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassN-arylamides
Direct ParentN-acetylarylamines
Alternative Parents
Substituents
  • N-acetylarylamine
  • Aminopyrimidine
  • Pyrimidone
  • Hydropyrimidine
  • Pyrimidine
  • Heteroaromatic compound
  • Acetamide
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxamide group
  • Lactam
  • Urea
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Primary amine
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
Water Solubility3.04 g/LALOGPS
logP-0.8ALOGPS
logP-1ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)5.48ChemAxon
pKa (Strongest Basic)1.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.51 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.71 m³·mol⁻¹ChemAxon
Polarizability18.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.53531661259
DarkChem[M-H]-140.72231661259
DeepCCS[M+H]+140.87530932474
DeepCCS[M-H]-138.4830932474
DeepCCS[M-2H]-173.01230932474
DeepCCS[M+Na]+147.22230932474
AllCCS[M+H]+142.532859911
AllCCS[M+H-H2O]+138.532859911
AllCCS[M+NH4]+146.132859911
AllCCS[M+Na]+147.232859911
AllCCS[M-H]-141.032859911
AllCCS[M+Na-2H]-141.832859911
AllCCS[M+HCOO]-142.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-amino-5[N-methylformylamino]-1-methyluracilCN1C(=O)NC(=O)C(NC(C)=O)=C1N2860.0Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracilCN1C(=O)NC(=O)C(NC(C)=O)=C1N2150.9Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracilCN1C(=O)NC(=O)C(NC(C)=O)=C1N2296.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C)N(C)C(=O)[NH]C1=O2028.8Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C)N(C)C(=O)[NH]C1=O2141.2Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C)N(C)C(=O)[NH]C1=O3952.7Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #2CC(=O)NC1=C(N)N(C)C(=O)N([Si](C)(C)C)C1=O2017.3Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #2CC(=O)NC1=C(N)N(C)C(=O)N([Si](C)(C)C)C1=O2114.3Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #2CC(=O)NC1=C(N)N(C)C(=O)N([Si](C)(C)C)C1=O3825.5Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #3CC(=O)N(C1=C(N)N(C)C(=O)[NH]C1=O)[Si](C)(C)C1896.8Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #3CC(=O)N(C1=C(N)N(C)C(=O)[NH]C1=O)[Si](C)(C)C1997.4Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #3CC(=O)N(C1=C(N)N(C)C(=O)[NH]C1=O)[Si](C)(C)C3250.4Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C1944.1Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C2126.6Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C2820.2Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)[NH]C1=O2004.4Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)[NH]C1=O2250.9Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)[NH]C1=O3631.9Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O2092.4Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O2196.9Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O3454.6Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #4CC(=O)N(C1=C(N)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C1960.6Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #4CC(=O)N(C1=C(N)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C2074.2Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #4CC(=O)N(C1=C(N)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C2976.8Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C1970.5Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C2211.5Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C2491.4Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C2057.9Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C2178.7Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C2511.9Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O2135.1Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O2288.4Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O3010.7Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,4TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C2143.8Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,4TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C2289.2Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,4TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C2288.2Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O2296.0Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O2372.2Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O3880.9Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #2CC(=O)NC1=C(N)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O2262.8Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #2CC(=O)NC1=C(N)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O2316.3Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #2CC(=O)NC1=C(N)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3797.7Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #3CC(=O)N(C1=C(N)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C2157.9Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #3CC(=O)N(C1=C(N)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C2207.5Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #3CC(=O)N(C1=C(N)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C3250.0Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C2412.8Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C2539.3Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C2872.6Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O2494.5Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O2684.3Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O3551.7Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O2578.7Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O2595.3Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3296.8Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #4CC(=O)N(C1=C(N)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C2431.6Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #4CC(=O)N(C1=C(N)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C2505.6Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #4CC(=O)N(C1=C(N)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C3006.4Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C2662.2Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C2826.9Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C2754.5Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C2676.9Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C2773.9Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C2774.1Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O2760.9Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O2873.3Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O3025.3Standard polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,4TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C2897.9Semi standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,4TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C3029.1Standard non polar33892256
6-amino-5[N-methylformylamino]-1-methyluracil,4TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C2710.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5d-2900000000-73d9d41458e6fcc35daa2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 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 - 6-amino-5[N-methylformylamino]-1-methyluracil 10V, Positive-QTOFsplash10-0002-0900000000-89f4f8686f6400752b182017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 20V, Positive-QTOFsplash10-0a4m-2900000000-b54d4b4b52a9acf005332017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 40V, Positive-QTOFsplash10-0k97-9100000000-0e0c93b9509e4c90f3562017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 10V, Negative-QTOFsplash10-0f6t-2900000000-651f172287d8e3f473632017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 20V, Negative-QTOFsplash10-054o-9700000000-15d7855cd550910c88892017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 40V, Negative-QTOFsplash10-0006-9000000000-e21ff0f67ab20a47bc412017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 10V, Negative-QTOFsplash10-052b-0900000000-3760b2b8d4ca994edbaf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 20V, Negative-QTOFsplash10-06vm-2900000000-4a756c42a76f52d46fa52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 40V, Negative-QTOFsplash10-0006-9100000000-b631e130c27008b33ac52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 10V, Positive-QTOFsplash10-0002-0900000000-44b725605306579dc86d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 20V, Positive-QTOFsplash10-0002-2900000000-2c6a0e55909e005f636c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 40V, Positive-QTOFsplash10-0a4i-9100000000-bdc05e1c2b91f8655faf2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected and Quantified16.259 (4.521 - 45.047) umol/mmol creatinineAdult (>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 IDFDB093665
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9920643
PDB IDNot Available
ChEBI ID89861
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