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Showing metabocard for 6-Amino-5-formamido-1,3-dimethyluracil (HMDB0341444)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 21:14:14 UTC
Update Date2022-09-22 18:35:16 UTC
HMDB IDHMDB0341444
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Amino-5-formamido-1,3-dimethyluracil
Description7597-60-6 belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. 7597-60-6 is a moderately basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341444 (6-Amino-5-formamido-1,3-dimethyluracil)


  Mrv1652306031609132D          

 14 14  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
  3 12  1  4  0  0  0
 13  6  2  0  0  0  0
 14  7  2  0  0  0  0
M  END
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3D MOL for HMDB0341444 (6-Amino-5-formamido-1,3-dimethyluracil)

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3D SDF for HMDB0341444 (6-Amino-5-formamido-1,3-dimethyluracil)

  Mrv1652306031609132D          

 14 14  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
  3 12  1  4  0  0  0
 13  6  2  0  0  0  0
 14  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341444

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(N)=C(N=CO)C(=O)N(C)C1=O

> <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)

> <INCHI_KEY>
ZNDGAXCBZGSJGU-UHFFFAOYSA-N

> <FORMULA>
C7H10N4O3

> <MOLECULAR_WEIGHT>
198.182

> <EXACT_MASS>
198.075290198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.428212684107727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carboximidic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.2033914493333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.934854435509813

> <JCHEM_PKA_STRONGEST_BASIC>
1.2181642082766275

> <JCHEM_POLAR_SURFACE_AREA>
99.22999999999999

> <JCHEM_REFRACTIVITY>
57.7986

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341444 (6-Amino-5-formamido-1,3-dimethyluracil)
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PDB for HMDB0341444 (6-Amino-5-formamido-1,3-dimethyluracil)
HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    9   12                                                       
CONECT    4    5    6    9                                                  
CONECT    5    4    8   10                                                  
CONECT    6    4   11   13                                                  
CONECT    7   10   11   14                                                  
CONECT    8    5                                                            
CONECT    9    3    4                                                       
CONECT   10    1    5    7                                                  
CONECT   11    2    6    7                                                  
CONECT   12    3                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for HMDB0341444 (6-Amino-5-formamido-1,3-dimethyluracil)
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SMILES for HMDB0341444 (6-Amino-5-formamido-1,3-dimethyluracil)
CN1C(N)=C(N=CO)C(=O)N(C)C1=O
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INCHI for HMDB0341444 (6-Amino-5-formamido-1,3-dimethyluracil)
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)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carboximidateGenerator
Chemical FormulaC7H10N4O3
Average Molecular Weight198.182
Monoisotopic Molecular Weight198.075290198
IUPAC NameN-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carboximidic acid
Traditional NameN-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carboximidic acid
CAS Registry NumberNot Available
SMILES
CN1C(N)=C(N=CO)C(=O)N(C)C1=O
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)
InChI KeyZNDGAXCBZGSJGU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassN-arylamides  
Direct ParentN-arylamides  
Alternative Parents
Substituents
  • N-arylamide
    • 

  • Aminopyrimidine
    • 

  • Pyrimidone
    • 

  • Hydropyrimidine
    • 

  • Pyrimidine
    • 

  • Heteroaromatic compound
    • 

  • 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 DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
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
logP-0.97ALOGPS
logP-1.2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.93ChemAxon
pKa (Strongest Basic)1.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area99.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.8 m³·mol⁻¹ChemAxon
Polarizability18.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
MS/MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-5-formamido-1,3-dimethyluracil  10V, Positive-QTOFsplash10-014j-0900000000-702bfd63d8b0af9f074c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-5-formamido-1,3-dimethyluracil  20V, Positive-QTOFsplash10-02t9-0900000000-e4fd9f09b3190e8ae17f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-5-formamido-1,3-dimethyluracil  40V, Positive-QTOFsplash10-08fr-9500000000-d8ed6bba3ee7f1270aa62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-5-formamido-1,3-dimethyluracil  10V, Negative-QTOFsplash10-00p4-7900000000-7778b56f540c2094d6dc2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-5-formamido-1,3-dimethyluracil  20V, Negative-QTOFsplash10-01q9-9800000000-e220b71ea164a87cac842019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-5-formamido-1,3-dimethyluracil  40V, Negative-QTOFsplash10-0a7l-9200000000-d7a43c2b93dc33d6a1862019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma  details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound82070  
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)Not Available
General References
  1. Meister I, Zhang P, Sinha A, Skold CM, Wheelock AM, Izumi T, Chaleckis R, Wheelock CE: High-Precision Automated Workflow for Urinary Untargeted Metabolomic Epidemiology. Anal Chem. 2021 Mar 30;93(12):5248-5258. doi: 10.1021/acs.analchem.1c00203. Epub  2021 Mar 19. [PubMed:33739820  ]