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Showing metabocard for 4-amino-2-methyl-5-phosphomethylpyrimidine (HMDB0304169)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:44:23 UTC
Update Date2021-09-24 07:44:23 UTC
HMDB IDHMDB0304169
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-amino-2-methyl-5-phosphomethylpyrimidine
Description4-amino-2-methyl-5-phosphomethylpyrimidine, also known as hmp-P, belongs to aminopyrimidines and derivatives class of compounds. Those 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 slightly soluble (in water) and a moderately acidic compound (based on its pKa). 4-amino-2-methyl-5-phosphomethylpyrimidine can be found in a number of food items such as chives, chestnut, common hazelnut, and lupine, which makes 4-amino-2-methyl-5-phosphomethylpyrimidine a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304169 (4-amino-2-methyl-5-phosphomethylpyrimidine)


  Mrv0541 01211515292D          

 14 14  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 O   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
    1.4289    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  CHG  2  10  -1  11  -1
M  END
Download

3D MOL for HMDB0304169 (4-amino-2-methyl-5-phosphomethylpyrimidine)

HMDB0304169
     RDKit          3D
4-amino-2-methyl-5-phosphomethylpyrimidine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.9596   -0.2883    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -0.1051    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    1.0304    0.8675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    1.1766    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    0.1347    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    0.1607   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    1.3583    0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    1.2565   -0.1815 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1621    2.1443   -1.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -0.3310   -0.6418 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.8190    1.6545    1.1570 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4852   -1.0371   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -2.0740   -0.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -1.1535    0.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    0.4182    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087   -1.3411    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -0.1825   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    2.1035    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -0.0828   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -0.6853    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -2.1217   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -2.0355   -0.1493 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
 13 21  1  0
 14 22  1  0
M  CHG  2  10  -1  11  -1
M  END
Download

3D SDF for HMDB0304169 (4-amino-2-methyl-5-phosphomethylpyrimidine)


  Mrv0541 01211515292D          

 14 14  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 O   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
    1.4289    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  CHG  2  10  -1  11  -1
M  END
> <DATABASE_ID>
HMDB0304169

> <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)/p-2

> <INCHI_KEY>
PKYFHKIYHBRTPI-UHFFFAOYSA-L

> <FORMULA>
C6H8N3O4P

> <MOLECULAR_WEIGHT>
217.122

> <EXACT_MASS>
217.026339907

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.247583731001384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl phosphate

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-1.9571476964641903

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3172349614948295

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.621124514300404

> <JCHEM_PKA_STRONGEST_BASIC>
12.199121172419524

> <JCHEM_POLAR_SURFACE_AREA>
120.66000000000001

> <JCHEM_REFRACTIVITY>
56.583000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304169 (4-amino-2-methyl-5-phosphomethylpyrimidine)

HMDB0304169
     RDKit          3D
4-amino-2-methyl-5-phosphomethylpyrimidine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.9596   -0.2883    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -0.1051    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    1.0304    0.8675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    1.1766    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    0.1347    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    0.1607   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    1.3583    0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    1.2565   -0.1815 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1621    2.1443   -1.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -0.3310   -0.6418 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.8190    1.6545    1.1570 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4852   -1.0371   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -2.0740   -0.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -1.1535    0.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    0.4182    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087   -1.3411    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -0.1825   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    2.1035    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -0.0828   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -0.6853    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -2.1217   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -2.0355   -0.1493 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
 13 21  1  0
 14 22  1  0
M  CHG  2  10  -1  11  -1
M  END
Download

PDB for HMDB0304169 (4-amino-2-methyl-5-phosphomethylpyrimidine)

HEADER    PROTEIN                                 21-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-15         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       4.207   6.160   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       1.127   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       2.667   6.160   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 HMDB0304169 (4-amino-2-methyl-5-phosphomethylpyrimidine)

COMPND    HMDB0304169
HETATM    1  C1  UNL     1      -3.960  -0.288   0.808  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.506  -0.105   0.588  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.845   1.030   0.867  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.525   1.177   0.660  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.193   0.135   0.141  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.643   0.161  -0.135  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.239   1.358   0.180  1.00  0.00           O  
HETATM    8  P1  UNL     1       3.882   1.257  -0.181  1.00  0.00           P  
HETATM    9  O2  UNL     1       4.162   2.144  -1.364  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.306  -0.331  -0.642  1.00  0.00           O1-
HETATM   11  O4  UNL     1       4.819   1.655   1.157  1.00  0.00           O1-
HETATM   12  C6  UNL     1      -0.485  -1.037  -0.148  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.106  -2.074  -0.640  1.00  0.00           N  
HETATM   14  N3  UNL     1      -1.818  -1.153   0.073  1.00  0.00           N  
HETATM   15  H1  UNL     1      -4.371   0.418   1.557  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.109  -1.341   1.135  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.446  -0.182  -0.190  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.005   2.104   0.890  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.757  -0.083  -1.229  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.138  -0.685   0.395  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.122  -2.122  -0.857  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.306  -2.036  -0.149  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   12   13   13   14
CONECT   13   21
CONECT   14   22
END
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SMILES for HMDB0304169 (4-amino-2-methyl-5-phosphomethylpyrimidine)

CC1=NC=C(COP([O-])([O-])=O)C(=N)N1
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INCHI for HMDB0304169 (4-amino-2-methyl-5-phosphomethylpyrimidine)

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)/p-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Amino-2-methyl-5-(phosphooxymethyl)pyrimidineChEBI
4-Amino-2-methyl-5-phosphonatooxymethylpyrimidineChEBI
4-Amino-2-methyl-5-phosphonatooxymethylpyrimidine dianionChEBI
4-amino-2-Methyl-5-(phosphonooxymethyl)pyrimidineChEBI
Chemical FormulaC6H8N3O4P
Average Molecular Weight217.122
Monoisotopic Molecular Weight217.026339907
IUPAC Name(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl phosphate
Traditional Name(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl phosphate
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)/p-2
InChI KeyPKYFHKIYHBRTPI-UHFFFAOYSA-L
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
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Imidolactam
  • Heteroaromatic compound
  • Azacycle
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic anion
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
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-0.59ALOGPS
logP-2ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.62ChemAxon
pKa (Strongest Basic)12.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.66 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.58 m³·mol⁻¹ChemAxon
Polarizability18.25 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
AllCCS[M+H]+146.59232859911
AllCCS[M+H-H2O]+142.62332859911
AllCCS[M+Na]+151.34632859911
AllCCS[M+NH4]+150.28332859911
AllCCS[M-H]-138.99332859911
AllCCS[M+Na-2H]-139.61332859911
AllCCS[M+HCOO]-140.36832859911
DeepCCS[M+H]+145.70930932474
DeepCCS[M-H]-143.46630932474
DeepCCS[M-2H]-177.32630932474
DeepCCS[M+Na]+151.80330932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.1412 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.76 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid598.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid282.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid70.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid165.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid43.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid244.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid236.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)738.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid600.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid840.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid177.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid163.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate539.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA398.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water479.7 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-amino-2-methyl-5-phosphomethylpyrimidine,1TMS,isomer #1CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C)[NH]11823.7Semi standard non polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,1TMS,isomer #1CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C)[NH]11974.1Standard non polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,1TMS,isomer #1CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C)[NH]12931.4Standard polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,1TMS,isomer #2CC1=NC=C(COP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C1961.3Semi standard non polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,1TMS,isomer #2CC1=NC=C(COP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C1964.9Standard non polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,1TMS,isomer #2CC1=NC=C(COP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C3037.2Standard polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,2TMS,isomer #1CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C)N1[Si](C)(C)C2000.9Semi standard non polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,2TMS,isomer #1CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C)N1[Si](C)(C)C2089.2Standard non polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,2TMS,isomer #1CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C)N1[Si](C)(C)C2648.1Standard polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,1TBDMS,isomer #1CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)[NH]12106.6Semi standard non polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,1TBDMS,isomer #1CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)[NH]12136.3Standard non polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,1TBDMS,isomer #1CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)[NH]12969.5Standard polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,1TBDMS,isomer #2CC1=NC=C(COP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C(C)(C)C2173.2Semi standard non polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,1TBDMS,isomer #2CC1=NC=C(COP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C(C)(C)C2194.2Standard non polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,1TBDMS,isomer #2CC1=NC=C(COP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C(C)(C)C2955.3Standard polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,2TBDMS,isomer #1CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2475.8Semi standard non polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,2TBDMS,isomer #1CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2500.1Standard non polar33892256
4-amino-2-methyl-5-phosphomethylpyrimidine,2TBDMS,isomer #1CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2713.8Standard polar33892256
Spectra

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030485
KNApSAcK IDC00007607
Chemspider ID24785567
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID58354
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 ReferencesNot Available