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

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:51:51 UTC
Update Date2021-09-26 22:50:45 UTC
HMDB IDHMDB0243613
Secondary Accession NumbersNone
Metabolite Identification
Common Name(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate
Description4-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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

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
Download

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

HMDB0243613
     RDKit          3D
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2986    0.1545    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    0.0389    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -0.3569    1.6877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -0.4452    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -0.1219    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -0.1960   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -0.6211    0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -0.6736    0.3650 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1723   -2.0880    0.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    0.1581    1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    0.0744   -1.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.2889   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    0.5945   -1.9929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    0.3498   -0.4673 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -0.2792    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005    1.2382    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -0.3278    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -0.7670    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -0.8840   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777    0.8072   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.8257    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864    1.0421   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    0.5232   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268    0.6652   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  2  3
 12 14  1  0
 14  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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3D SDF for HMDB0243613 ((4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate)

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

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

HMDB0243613
     RDKit          3D
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2986    0.1545    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    0.0389    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -0.3569    1.6877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -0.4452    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -0.1219    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -0.1960   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -0.6211    0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -0.6736    0.3650 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1723   -2.0880    0.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    0.1581    1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    0.0744   -1.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.2889   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    0.5945   -1.9929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    0.3498   -0.4673 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -0.2792    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005    1.2382    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -0.3278    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -0.7670    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -0.8840   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777    0.8072   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.8257    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864    1.0421   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    0.5232   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268    0.6652   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  2  3
 12 14  1  0
 14  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0243613 ((4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate)

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

COMPND    HMDB0243613
HETATM    1  C1  UNL     1       4.299   0.155   0.989  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.819   0.039   0.747  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.969  -0.357   1.688  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.648  -0.445   1.422  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.176  -0.122   0.163  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.261  -0.196  -0.197  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.045  -0.621   0.868  1.00  0.00           O  
HETATM    8  P1  UNL     1      -3.651  -0.674   0.365  1.00  0.00           P  
HETATM    9  O2  UNL     1      -4.172  -2.088   0.292  1.00  0.00           O  
HETATM   10  O3  UNL     1      -4.610   0.158   1.478  1.00  0.00           O  
HETATM   11  O4  UNL     1      -3.821   0.074  -1.130  1.00  0.00           O  
HETATM   12  C6  UNL     1       1.055   0.289  -0.814  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.635   0.594  -1.993  1.00  0.00           N  
HETATM   14  N3  UNL     1       2.356   0.350  -0.467  1.00  0.00           N  
HETATM   15  H1  UNL     1       4.595  -0.279   1.948  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.601   1.238   0.944  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.784  -0.328   0.113  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.071  -0.767   2.175  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.353  -0.884  -1.072  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.578   0.807  -0.551  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.030   0.826   1.932  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.986   1.042  -1.060  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.384   0.523  -2.187  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.027   0.665  -1.220  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4
CONECT    4    5    5   18
CONECT    5    6   12
CONECT    6    7   19   20
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   21
CONECT   11   22
CONECT   12   13   13   14
CONECT   13   23
CONECT   14   24
END
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SMILES for HMDB0243613 ((4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate)

CC1=NC=C(COP(O)(O)=O)C(=N)N1
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INCHI for HMDB0243613 ((4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate)

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)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Amino-2-methyl-5-hydroxymethylpyrimidine phosphateChEBI
4-Amino-2-methyl-5-phosphonooxymethylpyrimidineChEBI
4-Amino-5-phosphomethyl-2-methylpyrimidineChEBI
HMP-pChEBI
(4-Amino-2-methylpyrimidin-5-yl)methyl phosphateKegg
4-Amino-5-hydroxymethyl-2-methylpyrimidine phosphateKegg
4-Amino-2-methyl-5-hydroxymethylpyrimidine phosphoric acidGenerator
(4-Amino-2-methylpyrimidin-5-yl)methyl phosphoric acidGenerator
4-Amino-5-hydroxymethyl-2-methylpyrimidine phosphoric acidGenerator
4-Amino-2-methyl-5-phosphomethylpyrimidineChEBI
Chemical FormulaC6H10N3O4P
Average Molecular Weight219.1351
Monoisotopic Molecular Weight219.040892335
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 NumberNot 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 KeyPKYFHKIYHBRTPI-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentAminopyrimidines 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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot 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-1.1ALOGPS
logP-1.8ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)1.62ChemAxon
pKa (Strongest Basic)7.59ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.83 m³·mol⁻¹ChemAxon
Polarizability18.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+145.15230932474
DeepCCS[M-H]-142.79430932474
DeepCCS[M-2H]-177.90930932474
DeepCCS[M+Na]+152.66830932474
AllCCS[M+H]+147.632859911
AllCCS[M+H-H2O]+143.832859911
AllCCS[M+NH4]+151.232859911
AllCCS[M+Na]+152.332859911
AllCCS[M-H]-142.632859911
AllCCS[M+Na-2H]-143.432859911
AllCCS[M+HCOO]-144.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphateCC1=NC=C(COP(O)(O)=O)C(=N)N13024.2Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphateCC1=NC=C(COP(O)(O)=O)C(=N)N11982.2Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphateCC1=NC=C(COP(O)(O)=O)C(=N)N12233.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #1CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N)[NH]12094.1Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #1CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N)[NH]11969.1Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #1CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N)[NH]13267.7Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #2CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C)[NH]11982.5Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #2CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C)[NH]12081.4Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #2CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C)[NH]13613.2Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #3CC1=NC=C(COP(=O)(O)O)C(=N)N1[Si](C)(C)C2109.5Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #3CC1=NC=C(COP(=O)(O)O)C(=N)N1[Si](C)(C)C2093.5Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TMS,isomer #3CC1=NC=C(COP(=O)(O)O)C(=N)N1[Si](C)(C)C3829.6Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #1CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)[NH]12065.0Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #1CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)[NH]12056.5Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #1CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)[NH]12825.9Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #2CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N[Si](C)(C)C)[NH]11976.5Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #2CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N[Si](C)(C)C)[NH]12090.6Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #2CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N[Si](C)(C)C)[NH]13014.1Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #3CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C2132.4Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #3CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C2172.1Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #3CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C3090.6Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #4CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C)N1[Si](C)(C)C2137.4Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #4CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C)N1[Si](C)(C)C2204.5Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TMS,isomer #4CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C)N1[Si](C)(C)C3347.2Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #1CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N[Si](C)(C)C)[NH]11995.5Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #1CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N[Si](C)(C)C)[NH]12151.5Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #1CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N[Si](C)(C)C)[NH]12657.6Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #2CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C2154.7Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #2CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C2228.5Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #2CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C2688.3Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #3CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C2149.9Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #3CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C2200.8Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TMS,isomer #3CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C2822.2Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,4TMS,isomer #1CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C2187.5Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,4TMS,isomer #1CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C2241.0Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,4TMS,isomer #1CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C2496.1Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #1CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N)[NH]12322.0Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #1CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N)[NH]12186.8Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #1CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N)[NH]13393.2Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #2CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C(C)(C)C)[NH]12274.9Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #2CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C(C)(C)C)[NH]12274.9Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #2CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C(C)(C)C)[NH]13619.3Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #3CC1=NC=C(COP(=O)(O)O)C(=N)N1[Si](C)(C)C(C)(C)C2341.7Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #3CC1=NC=C(COP(=O)(O)O)C(=N)N1[Si](C)(C)C(C)(C)C2316.6Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,1TBDMS,isomer #3CC1=NC=C(COP(=O)(O)O)C(=N)N1[Si](C)(C)C(C)(C)C3710.2Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #1CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)[NH]12533.3Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #1CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)[NH]12424.5Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #1CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)[NH]13059.5Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #2CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]12460.3Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #2CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]12485.1Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #2CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]13167.3Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #3CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2579.5Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #3CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2575.2Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #3CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C3156.6Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #4CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2618.1Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #4CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2614.5Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,2TBDMS,isomer #4CC1=NC=C(COP(=O)(O)O)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C3351.3Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #1CC1=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]12679.0Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #1CC1=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]12674.3Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #1CC1=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]12949.9Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #2CC1=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)C2816.3Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #2CC1=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)C2748.1Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #2CC1=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)C2916.9Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #3CC1=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)C2827.2Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #3CC1=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)C2764.5Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,3TBDMS,isomer #3CC1=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)C3011.3Standard polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,4TBDMS,isomer #1CC1=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)C3027.3Semi standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,4TBDMS,isomer #1CC1=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)C2889.3Standard non polar33892256
(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate,4TBDMS,isomer #1CC1=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)C2854.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006t-9620000000-67208cb5c399d7eb09272016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 10V, Positive-QTOFsplash10-00di-1690000000-b4b286e97e3c3859ded52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 20V, Positive-QTOFsplash10-00di-2900000000-ef20fcb4606f47d766482015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 40V, Positive-QTOFsplash10-00ea-9400000000-23f2dc587b8ee21085af2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 10V, Negative-QTOFsplash10-016s-9080000000-bb863e533b4baa6368fd2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 20V, Negative-QTOFsplash10-004i-9000000000-f35dbb3f524d9e7e08e02015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 40V, Negative-QTOFsplash10-004i-9000000000-04a487a0ef46589c29a02015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 10V, Positive-QTOFsplash10-00di-0490000000-d0df918acbe4ba0a16862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 20V, Positive-QTOFsplash10-00e9-8900000000-4224a9cd25055b1596c12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 40V, Positive-QTOFsplash10-0560-9200000000-d4f98d693c874da458ad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 10V, Negative-QTOFsplash10-004i-9010000000-28b8f8a4523c0b4ca1a82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 20V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00007607
Chemspider ID211
KEGG Compound IDC04556
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID18032
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. 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 ]