metabolite

Showing entry for 4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil

Identification

PhytoHub ID
PHUB002541
Name
4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil
Systematic Name
4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracil
Synonyms
Not Available
CAS Number
Not Available
Average Mass
198.182
Monoisotopic Mass
198.075290198
Chemical Formula
C7H10N4O3
IUPAC Name
N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamide
InChI Key
ZNDGAXCBZGSJGU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H10N4O3/c1-10-5(8)4(9-3-12)6(13)11(2)7(10)14/h3H,8H2,1-2H3,(H,9,12)
SMILES
CN1C(=O)N(C)C(=O)C(NC=O)=C1N
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.09e+01 g/l
LogS (ALOGPS)
-1.26
LogP (ALOGPS)
-1.66
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
95.74000000000001
Refractivity
57.2769
Polarizability
18.351810478032647
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.9510378438645817
pKa (strongest acidic)
12.561728624444427
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

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0900000000-702bfd63d8b0af9f074c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02t9-0900000000-e4fd9f09b3190e8ae17f2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fr-9500000000-d8ed6bba3ee7f1270aa62019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00p4-7900000000-7778b56f540c2094d6dc2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-9800000000-e220b71ea164a87cac842019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7l-9200000000-d7a43c2b93dc33d6a1862019-02-23View 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 4-Amino-(5-formylmethyl- amino) 1,3-dimethyluracilhumanurinehost metabolismNot AvailableNot Available1-5%C7H10N4O3198.075290198 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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