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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:51:51 UTC

Update Date

2021-09-26 22:50:45 UTC

HMDB ID

HMDB0243613

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate

Description

4-amino-2-methyl-5-phosphomethylpyrimidine, also known as HMP-p or (4-amino-2-methylpyrimidin-5-yl)methyl phosphate, belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 4-amino-2-methyl-5-phosphomethylpyrimidine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on 4-amino-2-methyl-5-phosphomethylpyrimidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

Structure #1
  Mrv0541 02241206592D          

 14 14  0  0  0  0            999 V2000
    0.7145    2.0625    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
    0.7145   -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
    0.7145   -0.4125    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   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243613

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)

> <INCHI_KEY>
PKYFHKIYHBRTPI-UHFFFAOYSA-N

> <FORMULA>
C6H10N3O4P

> <MOLECULAR_WEIGHT>
219.1351

> <EXACT_MASS>
219.040892335

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.825297834219008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.8085892731666544

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.613949242433612

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6236681682608518

> <JCHEM_PKA_STRONGEST_BASIC>
7.588072702550217

> <JCHEM_POLAR_SURFACE_AREA>
115.00000000000001

> <JCHEM_REFRACTIVITY>
58.8264

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-imino-2-methyl-3H-pyrimidin-5-yl)methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       0.000  -4.620   0.000  0.00  0.00           P+0
CONECT    1    4                                                            
CONECT    2    5    8                                                       
CONECT    3    5   13                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2    3    6                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    2    4                                                       
CONECT    9    4    6                                                       
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12   14                                                            
CONECT   13    3   14                                                       
CONECT   14   10   11   12   13                                             
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
4-Amino-2-methyl-5-hydroxymethylpyrimidine phosphate	ChEBI
4-Amino-2-methyl-5-phosphonooxymethylpyrimidine	ChEBI
4-Amino-5-phosphomethyl-2-methylpyrimidine	ChEBI
HMP-p	ChEBI
(4-Amino-2-methylpyrimidin-5-yl)methyl phosphate	Kegg
4-Amino-5-hydroxymethyl-2-methylpyrimidine phosphate	Kegg
4-Amino-2-methyl-5-hydroxymethylpyrimidine phosphoric acid	Generator
(4-Amino-2-methylpyrimidin-5-yl)methyl phosphoric acid	Generator
4-Amino-5-hydroxymethyl-2-methylpyrimidine phosphoric acid	Generator
4-Amino-2-methyl-5-phosphomethylpyrimidine	ChEBI

Chemical Formula

C₆H₁₀N₃O₄P

Average Molecular Weight

219.1351

Monoisotopic Molecular Weight

219.040892335

IUPAC Name

[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methoxy]phosphonic acid

Traditional Name

(4-imino-2-methyl-3H-pyrimidin-5-yl)methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC1=NC=C(COP(O)(O)=O)C(=N)N1

InChI Identifier

InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)

InChI Key

PKYFHKIYHBRTPI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Aminopyrimidines and derivatives

Alternative Parents

Substituents

Aminopyrimidine
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Imidolactam
Heteroaromatic compound
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aminopyrimidine (CHEBI:18032 )
monoalkyl phosphate (CHEBI:18032 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	-1.1	ALOGPS
logP	-1.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.62	ChemAxon
pKa (Strongest Basic)	7.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.83 m³·mol⁻¹	ChemAxon
Polarizability	18.83 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
DeepCCS	[M+H]+	145.152	30932474
DeepCCS	[M-H]-	142.794	30932474
DeepCCS	[M-2H]-	177.909	30932474
DeepCCS	[M+Na]+	152.668	30932474
AllCCS	[M+H]+	147.6	32859911
AllCCS	[M+H-H2O]+	143.8	32859911
AllCCS	[M+NH4]+	151.2	32859911
AllCCS	[M+Na]+	152.3	32859911
AllCCS	[M-H]-	142.6	32859911
AllCCS	[M+Na-2H]-	143.4	32859911
AllCCS	[M+HCOO]-	144.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate	CC1=NC=C(COP(O)(O)=O)C(=N)N1	3024.2	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate	CC1=NC=C(COP(O)(O)=O)C(=N)N1	1982.2	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate	CC1=NC=C(COP(O)(O)=O)C(=N)N1	2233.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N)[NH]1	2094.1	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N)[NH]1	1969.1	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N)[NH]1	3267.7	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #2	CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C)[NH]1	1982.5	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #2	CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C)[NH]1	2081.4	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #2	CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C)[NH]1	3613.2	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #3	CC1=NC=C(COP(=O)(O)O)C(=N)N1[Si](C)(C)C	2109.5	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #3	CC1=NC=C(COP(=O)(O)O)C(=N)N1[Si](C)(C)C	2093.5	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #3	CC1=NC=C(COP(=O)(O)O)C(=N)N1[Si](C)(C)C	3829.6	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)[NH]1	2065.0	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)[NH]1	2056.5	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)[NH]1	2825.9	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N[Si](C)(C)C)[NH]1	1976.5	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N[Si](C)(C)C)[NH]1	2090.6	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N[Si](C)(C)C)[NH]1	3014.1	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #3	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2132.4	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #3	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2172.1	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #3	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	3090.6	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #4	CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2137.4	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #4	CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2204.5	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #4	CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C)N1[Si](C)(C)C	3347.2	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N[Si](C)(C)C)[NH]1	1995.5	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N[Si](C)(C)C)[NH]1	2151.5	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N[Si](C)(C)C)[NH]1	2657.6	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #2	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2154.7	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #2	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2228.5	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #2	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2688.3	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #3	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2149.9	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #3	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2200.8	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #3	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2822.2	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,4TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2187.5	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,4TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2241.0	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,4TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2496.1	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N)[NH]1	2322.0	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N)[NH]1	2186.8	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N)[NH]1	3393.2	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C(C)(C)C)[NH]1	2274.9	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C(C)(C)C)[NH]1	2274.9	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C(C)(C)C)[NH]1	3619.3	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #3	CC1=NC=C(COP(=O)(O)O)C(=N)N1[Si](C)(C)C(C)(C)C	2341.7	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #3	CC1=NC=C(COP(=O)(O)O)C(=N)N1[Si](C)(C)C(C)(C)C	2316.6	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #3	CC1=NC=C(COP(=O)(O)O)C(=N)N1[Si](C)(C)C(C)(C)C	3710.2	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)[NH]1	2533.3	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)[NH]1	2424.5	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)[NH]1	3059.5	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]1	2460.3	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]1	2485.1	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]1	3167.3	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #3	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	2579.5	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #3	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	2575.2	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #3	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3156.6	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #4	CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2618.1	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #4	CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2614.5	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #4	CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3351.3	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]1	2679.0	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]1	2674.3	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]1	2949.9	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #2	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	2816.3	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #2	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	2748.1	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #2	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	2916.9	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #3	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2827.2	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #3	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2764.5	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #3	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3011.3	Standard polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,4TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3027.3	Semi standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,4TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2889.3	Standard non polar	33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,4TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2854.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-9620000000-67208cb5c399d7eb0927	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 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 - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 10V, Positive-QTOF	splash10-00di-1690000000-b4b286e97e3c3859ded5	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 20V, Positive-QTOF	splash10-00di-2900000000-ef20fcb4606f47d76648	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 40V, Positive-QTOF	splash10-00ea-9400000000-23f2dc587b8ee21085af	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 10V, Negative-QTOF	splash10-016s-9080000000-bb863e533b4baa6368fd	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 20V, Negative-QTOF	splash10-004i-9000000000-f35dbb3f524d9e7e08e0	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 40V, Negative-QTOF	splash10-004i-9000000000-04a487a0ef46589c29a0	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 10V, Positive-QTOF	splash10-00di-0490000000-d0df918acbe4ba0a1686	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 20V, Positive-QTOF	splash10-00e9-8900000000-4224a9cd25055b1596c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 40V, Positive-QTOF	splash10-0560-9200000000-d4f98d693c874da458ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 10V, Negative-QTOF	splash10-004i-9010000000-28b8f8a4523c0b4ca1a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 20V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

C00007607

Chemspider ID

211

KEGG Compound ID

C04556

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

18032

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate (HMDB0243613)

MOL for HMDB0243613 ((4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate)

3D MOL for HMDB0243613 ((4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate)

3D SDF for HMDB0243613 ((4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate)

3D-SDF for HMDB0243613 ((4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate)

PDB for HMDB0243613 ((4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate)

3D PDB for HMDB0243613 ((4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate)

SMILES for HMDB0243613 ((4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate)

INCHI for HMDB0243613 ((4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate)

Structure for HMDB0243613 ((4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate)

3D Structure for HMDB0243613 ((4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra