Bovine Metabolome Database: Showing metabocard for 5-Acetylamino-6-amino-3-methyluracil (BMDB0004400)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:09:27 UTC

Update Date

2020-04-22 15:13:47 UTC

BMDB ID

BMDB0004400

Secondary Accession Numbers

BMDB04400

Metabolite Identification

Common Name

5-Acetylamino-6-amino-3-methyluracil

Description

5-Acetylamino-6-amino-3-methyluracil, also known as 5-acetylamino-6-amino-3-methyluracil or 5-acetylamino-6-amino-3-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. 5-Acetylamino-6-amino-3-methyluracil is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). In cattle, 5-acetylamino-6-amino-3-methyluracil is involved in the metabolic pathway called the caffeine metabolism pathway.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
AAMU	Kegg
5-AMMU	MeSH

Chemical Formula

C₇H₁₀N₄O₃

Average Molecular Weight

198.1793

Monoisotopic Molecular Weight

198.075290206

IUPAC Name

N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

Traditional Name

N-(4-amino-1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide

CAS Registry Number

19893-78-8

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 Key

POQOTWQIYYNXAT-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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic amide (CHEBI:80473 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-2.2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.87 m³·mol⁻¹	ChemAxon
Polarizability	18.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-2900000000-2d2fce0f3b41d6ee5ed5	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-006y-9200000000-bc1b2146eec01e767a75	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-002e-4900000000-1d19aed0d341cc4d9210	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1900000000-c3d8379066da662149e1	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-007o-9400000000-ea9d970e92f2c9069413	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-e51004c20cbfc1d4f944	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0gx1-0920000000-1c3930bbd99354dc64bc	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0cdi-5900000000-049dcbea7599c459514b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-001i-0900000000-9f886b28f5f0dc3c490d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-006y-9000000000-5981916c239c2705d949	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-c0932a165f81ee34af30	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052b-0900000000-6d6bb4381c239bd1e83f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-72b405e1279632249e5d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9100000000-b93fa98027956aaaa8f3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1900000000-1c50114eb8bce95366bd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9800000000-91e073b0e556bcd2bd2d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01bc-9000000000-1cc734e6cf6743ce30a8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-5e285a4ce72c0d3495bf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-3900000000-5e5f9a546b5f48946784	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-27fd0995b1c229e56123	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-ca06f4616042dc126edc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-0900000000-5d50721d3d88998cf657	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9100000000-3452e3a490e46f193900	View in MoNA
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer