metabolite

Showing entry for 5-acetyl-amino-6-amino-3-methyluracil

Identification

PhytoHub ID
PHUB002404
Name
5-acetyl-amino-6-amino-3-methyluracil
Systematic Name
N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
Synonyms
  • N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CAS Number
19893-78-8
Average Mass
198.182
Monoisotopic Mass
198.075290198
Chemical Formula
C7H10N4O3
IUPAC Name
N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
InChI Key
POQOTWQIYYNXAT-UHFFFAOYSA-N
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)
SMILES
CN1C(=O)NC(N)=C(NC(C)=O)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.50e+00 g/l
LogS (ALOGPS)
-1.90
LogP (ALOGPS)
-1.05
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
104.53
Refractivity
56.8707
Polarizability
18.38196697479787
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.511594458108112
pKa (strongest acidic)
9.756465524292572
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organonitrogen compounds
Super-class
Organic nitrogen compounds
Sub-class
N-arylamides
Direct Parent Name
N-acetylarylamines
Alternative Parent Names
["Acetamides", "Amino acids and derivatives", "Aminopyrimidines and derivatives", "Azacyclic compounds", "Carbonyl compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydropyrimidines", "Lactams", "Organic oxides", "Organopnictogen compounds", "Primary amines", "Pyrimidones", "Secondary carboxylic acid amides", "Ureas", "Vinylogous amides"]
External Descriptor Annotations
["aromatic amide"]
Substituent Names
["Acetamide", "Amine", "Amino acid or derivatives", "Aminopyrimidine", "Aromatic heteromonocyclic compound", "Azacycle", "Carbonyl group", "Carboxamide group", "Carboxylic acid derivative", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydropyrimidine", "Lactam", "N-acetylarylamine", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Organopnictogen compound", "Primary amine", "Pyrimidine", "Pyrimidone", "Secondary carboxylic acid amide", "Urea", "Vinylogous amide"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-006y-9200000000-bc1b2146eec01e767a752021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-002e-4900000000-1d19aed0d341cc4d92102021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1900000000-c3d8379066da662149e12021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-007o-9400000000-ea9d970e92f2c90694132021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-e51004c20cbfc1d4f9442021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0gx1-0920000000-1c3930bbd99354dc64bc2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0cdi-5900000000-049dcbea7599c459514b2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-001i-0900000000-9f886b28f5f0dc3c490d2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-006y-9000000000-5981916c239c2705d9492021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c0932a165f81ee34af302021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-0900000000-6d6bb4381c239bd1e83f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-72b405e1279632249e5d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9100000000-b93fa98027956aaaa8f32016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-1c50114eb8bce95366bd2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9800000000-91e073b0e556bcd2bd2d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01bc-9000000000-1cc734e6cf6743ce30a82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-5e285a4ce72c0d3495bf2021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-3900000000-5e5f9a546b5f489467842021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-27fd0995b1c229e561232021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-ca06f4616042dc126edc2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-0900000000-5d50721d3d88998cf6572021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9100000000-3452e3a490e46f1939002021-09-25View 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
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-acetyl-amino-6-amino-3-methyluracilhumanurinehost metabolismNot AvailableNot Available10-30%C7H10N4O3198.075290198 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Caffeine 5-acetyl-amino-6-amino-3-methyluracilBmiEffect, clusters Publications
Back