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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-13 18:16:22 UTC
Update Date2023-02-21 17:17:02 UTC
HMDB IDHMDB0004400
Secondary Accession Numbers
  • HMDB04400
Metabolite Identification
Common Name5-Acetylamino-6-amino-3-methyluracil
Description5-Acetylamino-6-amino-3-methyluracil (AAMU) is one of caffeine major metabolites. Analysis of caffeine and its metabolites is of interest with respect to caffeine exposure, for kinetic and metabolism studies and for opportunistic in vivo estimation of drug metabolizing enzyme activity in humans and animals. Urinary caffeine metabolite ratios are used in humans to assess the activity of cytochrome P450 1A2 (CYP1A2), xanthine oxidase and N-acetyltransferase 2 (NAT2), which are involved in the activation or detoxification of various xenobiotic compounds, including carcinogens. Investigating the activity of these enzymes is of clinical relevance for assessing intra- and inter-individual differences in NAT2- and CYP1A2-mediated drug metabolism, and for evaluating the risk of developing specific exposure-related diseases. (PMID: 3506820 , 15685651 , 12534641 ).
Structure
Data?1676999822
Synonyms
ValueSource
AAMUKegg
5-AMMUMeSH
Chemical FormulaC7H10N4O3
Average Molecular Weight198.1793
Monoisotopic Molecular Weight198.075290206
IUPAC NameN-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
Traditional NameN-(4-amino-1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
CAS Registry Number19893-78-8
SMILES
CN1C(=O)NC(N)=C(NC(C)=O)C1=O
InChI Identifier
InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14)
InChI KeyPOQOTWQIYYNXAT-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateSolid
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 Solubility2.5 g/LALOGPS
logP-1ALOGPS
logP-2.2ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.87 m³·mol⁻¹ChemAxon
Polarizability18.36 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]+145.69431661259
DarkChem[M-H]-140.81231661259
DeepCCS[M+H]+136.61230932474
DeepCCS[M-H]-133.83730932474
DeepCCS[M-2H]-169.87930932474
DeepCCS[M+Na]+145.23130932474
AllCCS[M+H]+142.432859911
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
5-Acetylamino-6-amino-3-methyluracilCN1C(=O)NC(N)=C(NC(C)=O)C1=O2703.3Standard polar33892256
5-Acetylamino-6-amino-3-methyluracilCN1C(=O)NC(N)=C(NC(C)=O)C1=O2106.0Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracilCN1C(=O)NC(N)=C(NC(C)=O)C1=O2126.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C)[NH]C(=O)N(C)C1=O2020.8Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C)[NH]C(=O)N(C)C1=O2124.8Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C)[NH]C(=O)N(C)C1=O3947.4Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #2CC(=O)NC1=C(N)N([Si](C)(C)C)C(=O)N(C)C1=O2026.1Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #2CC(=O)NC1=C(N)N([Si](C)(C)C)C(=O)N(C)C1=O2134.8Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #2CC(=O)NC1=C(N)N([Si](C)(C)C)C(=O)N(C)C1=O3852.4Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #3CC(=O)N(C1=C(N)[NH]C(=O)N(C)C1=O)[Si](C)(C)C1917.2Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #3CC(=O)N(C1=C(N)[NH]C(=O)N(C)C1=O)[Si](C)(C)C1991.2Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TMS,isomer #3CC(=O)N(C1=C(N)[NH]C(=O)N(C)C1=O)[Si](C)(C)C3261.7Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C1904.5Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C2123.0Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C2881.3Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)N(C)C1=O1982.4Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)N(C)C1=O2235.7Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)N(C)C1=O3530.0Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O2083.7Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O2236.1Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O3460.5Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #4CC(=O)N(C1=C(N)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C1969.8Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #4CC(=O)N(C1=C(N)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C2070.6Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TMS,isomer #4CC(=O)N(C1=C(N)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C3045.9Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C1957.3Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C2211.1Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C2498.9Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C2041.6Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C2204.4Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C2537.7Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O2133.4Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O2344.6Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O3055.4Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,4TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C2148.9Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,4TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C2321.7Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,4TMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C2288.1Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O2277.9Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O2350.1Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #1CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O3820.7Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #2CC(=O)NC1=C(N)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O2265.8Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #2CC(=O)NC1=C(N)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O2350.0Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #2CC(=O)NC1=C(N)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O3785.4Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #3CC(=O)N(C1=C(N)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2160.2Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #3CC(=O)N(C1=C(N)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2206.4Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,1TBDMS,isomer #3CC(=O)N(C1=C(N)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C3238.0Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2357.4Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2527.2Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #1CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2905.5Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O2469.4Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O2668.6Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #2CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O3417.7Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O2563.5Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O2657.8Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #3CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O3331.2Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #4CC(=O)N(C1=C(N)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2441.3Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #4CC(=O)N(C1=C(N)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2521.3Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,2TBDMS,isomer #4CC(=O)N(C1=C(N)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C3047.0Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2606.9Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2826.4Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2754.6Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2672.2Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2819.3Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #2CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2775.2Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O2765.8Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O2942.9Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,3TBDMS,isomer #3CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O3062.3Standard polar33892256
5-Acetylamino-6-amino-3-methyluracil,4TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2927.2Semi standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,4TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C3078.3Standard non polar33892256
5-Acetylamino-6-amino-3-methyluracil,4TBDMS,isomer #1CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)N(C)C1=O)[Si](C)(C)C(C)(C)C2711.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4j-2900000000-2d2fce0f3b41d6ee5ed52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 20V, Negative-QTOFsplash10-006y-9200000000-bc1b2146eec01e767a752021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 10V, Negative-QTOFsplash10-002e-4900000000-1d19aed0d341cc4d92102021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 10V, Positive-QTOFsplash10-0a4i-1900000000-c3d8379066da662149e12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 30V, Positive-QTOFsplash10-007o-9400000000-ea9d970e92f2c90694132021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 10V, Positive-QTOFsplash10-0002-9000000000-e51004c20cbfc1d4f9442021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 0V, Positive-QTOFsplash10-0gx1-0920000000-1c3930bbd99354dc64bc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 30V, Positive-QTOFsplash10-0cdi-5900000000-049dcbea7599c459514b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 0V, Positive-QTOFsplash10-001i-0900000000-9f886b28f5f0dc3c490d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 30V, Negative-QTOFsplash10-006y-9000000000-5981916c239c2705d9492021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 40V, Negative-QTOFsplash10-0006-9000000000-c0932a165f81ee34af302021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 10V, Positive-QTOFsplash10-052b-0900000000-6d6bb4381c239bd1e83f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 20V, Positive-QTOFsplash10-0a4i-2900000000-72b405e1279632249e5d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 40V, Positive-QTOFsplash10-0007-9100000000-b93fa98027956aaaa8f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 10V, Negative-QTOFsplash10-0udi-1900000000-1c50114eb8bce95366bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 20V, Negative-QTOFsplash10-004i-9800000000-91e073b0e556bcd2bd2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 40V, Negative-QTOFsplash10-01bc-9000000000-1cc734e6cf6743ce30a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 10V, Negative-QTOFsplash10-0002-1900000000-5e285a4ce72c0d3495bf2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 20V, Negative-QTOFsplash10-002b-3900000000-5e5f9a546b5f489467842021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 40V, Negative-QTOFsplash10-052f-9100000000-27fd0995b1c229e561232021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 10V, Positive-QTOFsplash10-0002-0900000000-ca06f4616042dc126edc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 20V, Positive-QTOFsplash10-052b-0900000000-5d50721d3d88998cf6572021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetylamino-6-amino-3-methyluracil 40V, Positive-QTOFsplash10-00di-9100000000-3452e3a490e46f1939002021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H 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]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected and Quantified5.06 +/- 0.13 umol/mmol creatinineAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma
details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023371
KNApSAcK IDNot Available
Chemspider ID79659
KEGG Compound IDC16366
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88299
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Morris GS, Simmonds HA, Davies PM: Use of biological fluids for the rapid diagnosis of potentially lethal inherited disorders of human purine and pyrimidine metabolism. Biomed Chromatogr. 1986 Jun;1(3):109-18. [PubMed:3506820 ]
  2. Weimann A, Sabroe M, Poulsen HE: Measurement of caffeine and five of the major metabolites in urine by high-performance liquid chromatography/tandem mass spectrometry. J Mass Spectrom. 2005 Mar;40(3):307-16. [PubMed:15685651 ]
  3. Nyeki A, Buclin T, Biollaz J, Decosterd LA: NAT2 and CYP1A2 phenotyping with caffeine: head-to-head comparison of AFMU vs. AAMU in the urine metabolite ratios. Br J Clin Pharmacol. 2003 Jan;55(1):62-7. [PubMed:12534641 ]