metabolite

Showing entry for 5-acetylamino-6-formylamino-3-methyluracil

Identification

PhytoHub ID
PHUB002405
Name
5-acetylamino-6-formylamino-3-methyluracil
Systematic Name
N-(6-formamido-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
Synonyms
  • 5-acetamido-6-formamido-3-methyluracil
  • AFMU
  • N-(6-formamido-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CAS Number
85438-96-6
Average Mass
226.192
Monoisotopic Mass
226.070204818
Chemical Formula
C8H10N4O4
IUPAC Name
N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
InChI Key
RDZNZFGKEVDNPK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)
SMILES
CN1C(=O)NC(NC=O)=C(NC(C)=O)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.34e-01 g/l
LogS (ALOGPS)
-2.63
LogP (ALOGPS)
-0.74
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
107.60999999999999
Refractivity
61.824000000000005
Polarizability
20.46849803981673
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.747201881980313
pKa (strongest acidic)
9.024399309758753
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Alkaloid metabolites
Sub-class
Purines and pyrimidines (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
CaffeineN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical
Cocoa purinesN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Diazines
Super-class
Organoheterocyclic compounds
Sub-class
Pyrimidines and pyrimidine derivatives
Direct Parent Name
Hydroxypyrimidines
Alternative Parent Names
["Azacyclic compounds", "Carboximidic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydropyrimidines", "Lactams", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Pyrimidones"]
External Descriptor Annotations
["formamidopyrimidine"]
Substituent Names
["Aromatic heteromonocyclic compound", "Azacycle", "Carboximidic acid", "Carboximidic acid derivative", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydropyrimidine", "Hydroxypyrimidine", "Lactam", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Propargyl-type 1,3-dipolar organic compound", "Pyrimidone"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0920000000-d1d7f82a38e95c7a5d712016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-c5b7ff32f7d7232722622016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00vi-9800000000-9ba04a2c080cb26d95802016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003r-2930000000-71c3ffa165db7a3dcefc2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056s-9510000000-29be496cfae1206b4aca2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052e-9200000000-495d6d6c6250fa9327892016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0690000000-658567676e57020714e92021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-1940000000-789cdf4b76626764efa92021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-9600000000-0705af1d271c7f17eb522021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-6b8ae8af662931f42fef2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0490000000-85e2c374dc15bd2df5a82021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9300000000-e2d5febf1fd250c4214f2021-09-23View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
CaffeineArabica coffeeCoffee and coffee products PublicationsShow
CaffeineBlack teaTeas and herbal teas PublicationsShow
CaffeineBlackcurrantFruit, Berries PublicationsShow
CaffeineChocolateCocoa and cocoa products PublicationsShow
CaffeineCocoaCocoa and cocoa products PublicationsShow
Cocoa purinesCocoaCocoa and cocoa products PublicationsShow
CaffeineCocoa beanCocoa and cocoa products PublicationsShow
CaffeineCoffeeCoffee and coffee products PublicationsShow
CaffeineGreen teaTeas and herbal teas PublicationsShow
CaffeineGreen/roasted coffeeCoffee and coffee products PublicationsShow
CaffeineGuaranaBeverages, Non-alcoholic PublicationsShow
CaffeineMateTeas and herbal teas PublicationsShow
CaffeineMocha coffeeCoffee and coffee products PublicationsShow
CaffeineRoasted coffeeCoffee and coffee products PublicationsShow
CaffeineSodaBeverages, Non-alcoholic PublicationsShow
CaffeineTeaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caffeine 5-acetylamino-6-formylamino-3-methyluracilhumanurinehost metabolismNot AvailableNot Available5-10%C8H10N4O4226.070204818 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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