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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2013-02-26 19:03:18 UTC

Update Date

2023-02-21 17:29:23 UTC

HMDB ID

HMDB0059771

Secondary Accession Numbers

HMDB59771

Metabolite Identification

Common Name

6-amino-5[N-methylformylamino]-1-methyluracil

Description

6-amino-5[N-methylformylamino]-1-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. 6-amino-5[N-methylformylamino]-1-methyluracil is a moderately basic compound (based on its pKa). These are compounds whose pyrimidine ring bears a ketone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310161900572D          

 14 14  0  0  0  0            999 V2000
    2.8579    2.4750    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
    2.1434    2.0625    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
    0.7145   -0.4125    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
    1.4289    2.4750    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
  3  1  1  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  4  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059771

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)N=C(O)C(N=C(C)O)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)11(2)7(14)10-6(4)13/h8H2,1-2H3,(H,9,12)(H,10,13,14)

> <INCHI_KEY>
XWCBQDPCEYHYRB-UHFFFAOYSA-N

> <FORMULA>
C7H10N4O3

> <MOLECULAR_WEIGHT>
198.1793

> <EXACT_MASS>
198.075290206

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.388541048652918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(6-amino-4-hydroxy-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)ethanimidic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-1.0108680026666668

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.673151993609655

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.481319809417631

> <JCHEM_PKA_STRONGEST_BASIC>
1.779365192821414

> <JCHEM_POLAR_SURFACE_AREA>
111.50999999999999

> <JCHEM_REFRACTIVITY>
57.7141

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(6-amino-4-hydroxy-1-methyl-2-oxopyrimidin-5-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-OCT-19         0                                  
HETATM    1  C   UNK     0       5.335   4.620   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       4.001   3.850   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       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.667   4.620   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    3                                                            
CONECT    2   11                                                            
CONECT    3    1    9   12                                                  
CONECT    4    5    6    9                                                  
CONECT    5    4    8   11                                                  
CONECT    6    4   10   13                                                  
CONECT    7   10   11   14                                                  
CONECT    8    5                                                            
CONECT    9    3    4                                                       
CONECT   10    6    7                                                       
CONECT   11    2    5    7                                                  
CONECT   12    3                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-(6-Amino-4-hydroxy-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)ethanimidate	Generator

Chemical Formula

C₇H₁₀N₄O₃

Average Molecular Weight

198.1793

Monoisotopic Molecular Weight

198.075290206

IUPAC Name

N-(6-amino-4-hydroxy-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)ethanimidic acid

Traditional Name

N-(6-amino-4-hydroxy-1-methyl-2-oxopyrimidin-5-yl)ethanimidic acid

CAS Registry Number

Not Available

SMILES

CN1C(=O)N=C(O)C(N=C(C)O)=C1N

InChI Identifier

InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)11(2)7(14)10-6(4)13/h8H2,1-2H3,(H,9,12)(H,10,13,14)

InChI Key

XWCBQDPCEYHYRB-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 8837245)

Source

Exogenous

Exogenous (HMDB: HMDB0059771)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.04 g/L	ALOGPS
logP	-0.8	ALOGPS
logP	-1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	5.48	ChemAxon
pKa (Strongest Basic)	1.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.51 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.71 m³·mol⁻¹	ChemAxon
Polarizability	18.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.535	31661259
DarkChem	[M-H]-	140.722	31661259
DeepCCS	[M+H]+	140.875	30932474
DeepCCS	[M-H]-	138.48	30932474
DeepCCS	[M-2H]-	173.012	30932474
DeepCCS	[M+Na]+	147.222	30932474
AllCCS	[M+H]+	142.5	32859911
AllCCS	[M+H-H2O]+	138.5	32859911
AllCCS	[M+NH4]+	146.1	32859911
AllCCS	[M+Na]+	147.2	32859911
AllCCS	[M-H]-	141.0	32859911
AllCCS	[M+Na-2H]-	141.8	32859911
AllCCS	[M+HCOO]-	142.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-amino-5[N-methylformylamino]-1-methyluracil	CN1C(=O)NC(=O)C(NC(C)=O)=C1N	2860.0	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil	CN1C(=O)NC(=O)C(NC(C)=O)=C1N	2150.9	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil	CN1C(=O)NC(=O)C(NC(C)=O)=C1N	2296.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #1	CC(=O)NC1=C(N[Si](C)(C)C)N(C)C(=O)[NH]C1=O	2028.8	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #1	CC(=O)NC1=C(N[Si](C)(C)C)N(C)C(=O)[NH]C1=O	2141.2	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #1	CC(=O)NC1=C(N[Si](C)(C)C)N(C)C(=O)[NH]C1=O	3952.7	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #2	CC(=O)NC1=C(N)N(C)C(=O)N([Si](C)(C)C)C1=O	2017.3	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #2	CC(=O)NC1=C(N)N(C)C(=O)N([Si](C)(C)C)C1=O	2114.3	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #2	CC(=O)NC1=C(N)N(C)C(=O)N([Si](C)(C)C)C1=O	3825.5	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #3	CC(=O)N(C1=C(N)N(C)C(=O)[NH]C1=O)[Si](C)(C)C	1896.8	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #3	CC(=O)N(C1=C(N)N(C)C(=O)[NH]C1=O)[Si](C)(C)C	1997.4	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TMS,isomer #3	CC(=O)N(C1=C(N)N(C)C(=O)[NH]C1=O)[Si](C)(C)C	3250.4	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #1	CC(=O)N(C1=C(N[Si](C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C	1944.1	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #1	CC(=O)N(C1=C(N[Si](C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C	2126.6	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #1	CC(=O)N(C1=C(N[Si](C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C	2820.2	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #2	CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)[NH]C1=O	2004.4	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #2	CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)[NH]C1=O	2250.9	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #2	CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)[NH]C1=O	3631.9	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #3	CC(=O)NC1=C(N[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O	2092.4	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #3	CC(=O)NC1=C(N[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O	2196.9	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #3	CC(=O)NC1=C(N[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O	3454.6	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #4	CC(=O)N(C1=C(N)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C	1960.6	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #4	CC(=O)N(C1=C(N)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C	2074.2	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TMS,isomer #4	CC(=O)N(C1=C(N)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C	2976.8	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #1	CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C	1970.5	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #1	CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C	2211.5	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #1	CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C	2491.4	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #2	CC(=O)N(C1=C(N[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C	2057.9	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #2	CC(=O)N(C1=C(N[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C	2178.7	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #2	CC(=O)N(C1=C(N[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C	2511.9	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #3	CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O	2135.1	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #3	CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O	2288.4	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TMS,isomer #3	CC(=O)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O	3010.7	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,4TMS,isomer #1	CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C	2143.8	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,4TMS,isomer #1	CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C	2289.2	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,4TMS,isomer #1	CC(=O)N(C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C	2288.2	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #1	CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O	2296.0	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #1	CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O	2372.2	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #1	CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O	3880.9	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #2	CC(=O)NC1=C(N)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2262.8	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #2	CC(=O)NC1=C(N)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2316.3	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #2	CC(=O)NC1=C(N)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3797.7	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #3	CC(=O)N(C1=C(N)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C	2157.9	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #3	CC(=O)N(C1=C(N)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C	2207.5	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,1TBDMS,isomer #3	CC(=O)N(C1=C(N)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C	3250.0	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #1	CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C	2412.8	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #1	CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C	2539.3	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #1	CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C	2872.6	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #2	CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O	2494.5	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #2	CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O	2684.3	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #2	CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O	3551.7	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #3	CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2578.7	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #3	CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2595.3	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #3	CC(=O)NC1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3296.8	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #4	CC(=O)N(C1=C(N)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	2431.6	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #4	CC(=O)N(C1=C(N)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	2505.6	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,2TBDMS,isomer #4	CC(=O)N(C1=C(N)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	3006.4	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #1	CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C	2662.2	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #1	CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C	2826.9	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #1	CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C	2754.5	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #2	CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	2676.9	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #2	CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	2773.9	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #2	CC(=O)N(C1=C(N[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	2774.1	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #3	CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2760.9	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #3	CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2873.3	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,3TBDMS,isomer #3	CC(=O)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3025.3	Standard polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,4TBDMS,isomer #1	CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	2897.9	Semi standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,4TBDMS,isomer #1	CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	3029.1	Standard non polar	33892256
6-amino-5[N-methylformylamino]-1-methyluracil,4TBDMS,isomer #1	CC(=O)N(C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	2710.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5d-2900000000-73d9d41458e6fcc35daa	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 10V, Positive-QTOF	splash10-0002-0900000000-89f4f8686f6400752b18	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 20V, Positive-QTOF	splash10-0a4m-2900000000-b54d4b4b52a9acf00533	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 40V, Positive-QTOF	splash10-0k97-9100000000-0e0c93b9509e4c90f356	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 10V, Negative-QTOF	splash10-0f6t-2900000000-651f172287d8e3f47363	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 20V, Negative-QTOF	splash10-054o-9700000000-15d7855cd550910c8889	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 40V, Negative-QTOF	splash10-0006-9000000000-e21ff0f67ab20a47bc41	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 10V, Negative-QTOF	splash10-052b-0900000000-3760b2b8d4ca994edbaf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 20V, Negative-QTOF	splash10-06vm-2900000000-4a756c42a76f52d46fa5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 40V, Negative-QTOF	splash10-0006-9100000000-b631e130c27008b33ac5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 10V, Positive-QTOF	splash10-0002-0900000000-44b725605306579dc86d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 20V, Positive-QTOF	splash10-0002-2900000000-2c6a0e55909e005f636c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-amino-5[N-methylformylamino]-1-methyluracil 40V, Positive-QTOF	splash10-0a4i-9100000000-bdc05e1c2b91f8655faf	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	19754154	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24390407	details
Urine	Detected and Quantified	16.259 (4.521 - 45.047) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	8837245	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093665

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9920643

PDB ID

Not Available

ChEBI ID

89861

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 6-amino-5[N-methylformylamino]-1-methyluracil (HMDB0059771)

MOL for HMDB0059771 (6-amino-5[N-methylformylamino]-1-methyluracil)

3D MOL for HMDB0059771 (6-amino-5[N-methylformylamino]-1-methyluracil)

3D SDF for HMDB0059771 (6-amino-5[N-methylformylamino]-1-methyluracil)

3D-SDF for HMDB0059771 (6-amino-5[N-methylformylamino]-1-methyluracil)

PDB for HMDB0059771 (6-amino-5[N-methylformylamino]-1-methyluracil)

3D PDB for HMDB0059771 (6-amino-5[N-methylformylamino]-1-methyluracil)

SMILES for HMDB0059771 (6-amino-5[N-methylformylamino]-1-methyluracil)

INCHI for HMDB0059771 (6-amino-5[N-methylformylamino]-1-methyluracil)

Structure for HMDB0059771 (6-amino-5[N-methylformylamino]-1-methyluracil)

3D Structure for HMDB0059771 (6-amino-5[N-methylformylamino]-1-methyluracil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra