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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 14:59:50 UTC

HMDB ID

HMDB0001410

Secondary Accession Numbers

HMDB01410

Metabolite Identification

Common Name

2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine

Description

2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2-amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine.

Structure

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

HMDB0001410
     RDKit          3D
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.6913    1.3905    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433    1.1669    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    2.1972    0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -0.1715    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -1.1525    0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -0.3693    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    0.6452   -0.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    0.6287   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -0.6261   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -0.6559   -0.5029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    0.4351   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    0.3589   -0.8268 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.6528   -0.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    1.7699   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990    2.8936   -0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.7674   -0.1851 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.9907   -0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -1.7487    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -2.5023   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    0.5721    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846    2.3207    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362    1.4623    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -0.1165   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    0.7997   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    2.4821   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682   -2.9749    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439   -2.2471    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -3.4529   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  6  1  0
 14  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 17 26  1  0
 18 27  1  0
 19 28  1  0
M  END


  Mrv0541 02231219072D          

 19 20  0  0  0  0            999 V2000
   -0.7150    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.7392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -0.9110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -1.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -0.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -0.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001410

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C(=O)C1=NC2=C(N=C(N)NC2=O)N(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N5O5/c1-2(15)5(16)3-8(18)14(19)6-4(11-3)7(17)13-9(10)12-6/h8,18-19H,1H3,(H3,10,12,13,17)

> <INCHI_KEY>
QBHQZPRDJMYEDG-UHFFFAOYSA-N

> <FORMULA>
C9H9N5O5

> <MOLECULAR_WEIGHT>
267.1983

> <EXACT_MASS>
267.060368423

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
23.40354548297836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-amino-7,8-dihydroxy-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)propane-1,2-dione

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.1608298633333332

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.57651273516727

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.766025767358233

> <JCHEM_PKA_STRONGEST_BASIC>
2.2642758924402

> <JCHEM_POLAR_SURFACE_AREA>
157.68

> <JCHEM_REFRACTIVITY>
69.80969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)propane-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001410
     RDKit          3D
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.6913    1.3905    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433    1.1669    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    2.1972    0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -0.1715    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -1.1525    0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -0.3693    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    0.6452   -0.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    0.6287   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -0.6261   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -0.6559   -0.5029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    0.4351   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    0.3589   -0.8268 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.6528   -0.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    1.7699   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990    2.8936   -0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.7674   -0.1851 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.9907   -0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -1.7487    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -2.5023   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    0.5721    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846    2.3207    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362    1.4623    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -0.1165   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    0.7997   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    2.4821   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682   -2.9749    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439   -2.2471    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -3.4529   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  6  1  0
 14  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 17 26  1  0
 18 27  1  0
 19 28  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.335   0.616   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.341  -0.931   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.006   1.380   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.663   1.380   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.006  -1.707   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -2.663  -1.701   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.341   0.603   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -4.004   0.616   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -2.663   2.926   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.335  -0.937   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.013  -3.254   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.004  -0.931   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.670   1.373   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.670  -1.720   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -5.333  -1.707   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.004   0.616   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.663   2.920   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.333   1.380   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.004  -0.931   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13   10                                                  
CONECT    8    4   12                                                       
CONECT    9    4                                                            
CONECT   10    5   14    7                                                  
CONECT   11    5                                                            
CONECT   12    6   15    8                                                  
CONECT   13    7   16   17                                                  
CONECT   14   10                                                            
CONECT   15   12                                                            
CONECT   16   13   18   19                                                  
CONECT   17   13                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0001410
HETATM    1  C1  UNL     1      -4.691   1.391   0.597  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.243   1.167   0.385  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.508   2.197   0.273  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.711  -0.172   0.310  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.461  -1.152   0.423  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.258  -0.369   0.096  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.501   0.645  -0.019  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.890   0.629  -0.224  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.474  -0.626  -0.306  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.807  -0.656  -0.503  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.584   0.435  -0.620  1.00  0.00           C  
HETATM   12  N3  UNL     1       4.984   0.359  -0.827  1.00  0.00           N  
HETATM   13  N4  UNL     1       2.981   1.653  -0.535  1.00  0.00           N  
HETATM   14  C8  UNL     1       1.659   1.770  -0.340  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.099   2.894  -0.261  1.00  0.00           O  
HETATM   16  N5  UNL     1       0.672  -1.767  -0.185  1.00  0.00           N  
HETATM   17  O4  UNL     1       1.287  -2.991  -0.273  1.00  0.00           O  
HETATM   18  C9  UNL     1      -0.730  -1.749   0.022  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.426  -2.502  -0.939  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.314   0.572   0.183  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.985   2.321   0.100  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.936   1.462   1.680  1.00  0.00           H  
HETATM   23  H4  UNL     1       5.628  -0.116  -0.170  1.00  0.00           H  
HETATM   24  H5  UNL     1       5.388   0.800  -1.676  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.597   2.482  -0.628  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.968  -2.975   0.467  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.944  -2.247   1.010  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.310  -3.453  -0.768  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5    5    6
CONECT    6    7    7   18
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   16
CONECT   10   11   11
CONECT   11   12   13
CONECT   12   23   24
CONECT   13   14   25
CONECT   14   15   15
CONECT   16   17   18
CONECT   17   26
CONECT   18   19   27
CONECT   19   28
END

HMDB0001410
     RDKit          3D
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.6913    1.3905    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433    1.1669    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    2.1972    0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -0.1715    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -1.1525    0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -0.3693    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    0.6452   -0.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    0.6287   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -0.6261   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -0.6559   -0.5029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    0.4351   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    0.3589   -0.8268 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.6528   -0.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    1.7699   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990    2.8936   -0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.7674   -0.1851 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.9907   -0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -1.7487    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -2.5023   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    0.5721    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846    2.3207    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362    1.4623    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -0.1165   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    0.7997   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    2.4821   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682   -2.9749    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439   -2.2471    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -3.4529   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  6  1  0
 14  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 17 26  1  0
 18 27  1  0
 19 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₉N₅O₅

Average Molecular Weight

267.1983

Monoisotopic Molecular Weight

267.060368423

IUPAC Name

1-(2-amino-7,8-dihydroxy-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)propane-1,2-dione

Traditional Name

1-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)propane-1,2-dione

CAS Registry Number

Not Available

SMILES

CC(=O)C(=O)C1=NC2=C(N=C(N)NC2=O)N(O)C1O

InChI Identifier

InChI=1S/C9H9N5O5/c1-2(15)5(16)3-8(18)14(19)6-4(11-3)7(17)13-9(10)12-6/h8,18-19H,1H3,(H3,10,12,13,17)

InChI Key

QBHQZPRDJMYEDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Pterins and derivatives

Alternative Parents

Substituents

Pterin
Aminopyrimidine
Pyrimidone
Alpha-diketone
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Ketimine
Ketone
Alkanolamine
Azacycle
N-organohydroxylamine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Imine
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0001410)

Source

Endogenous

Endogenous (HMDB: HMDB0001410)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.52 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	-1.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	10.77	ChemAxon
pKa (Strongest Basic)	2.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	157.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.81 m³·mol⁻¹	ChemAxon
Polarizability	23.4 Å³	ChemAxon
Number of Rings	2	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
AllCCS	[M+H]+	156.797	32859911
AllCCS	[M-H]-	155.968	32859911
DeepCCS	[M+H]+	159.518	30932474
DeepCCS	[M-H]-	157.16	30932474
DeepCCS	[M-2H]-	190.394	30932474
DeepCCS	[M+Na]+	165.621	30932474
AllCCS	[M+H]+	156.8	32859911
AllCCS	[M+H-H2O]+	153.2	32859911
AllCCS	[M+NH4]+	160.1	32859911
AllCCS	[M+Na]+	161.1	32859911
AllCCS	[M-H]-	156.0	32859911
AllCCS	[M+Na-2H]-	155.6	32859911
AllCCS	[M+HCOO]-	155.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine	CC(=O)C(=O)C1=NC2=C(N=C(N)NC2=O)N(O)C1O	3230.9	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine	CC(=O)C(=O)C1=NC2=C(N=C(N)NC2=O)N(O)C1O	2537.7	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine	CC(=O)C(=O)C1=NC2=C(N=C(N)NC2=O)N(O)C1O	2793.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,1TMS,isomer #1	CC(=O)C(=O)C1=NC2=C(N=C(N)[NH]C2=O)N(O)C1O[Si](C)(C)C	2505.3	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,1TMS,isomer #2	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N)[NH]C2=O)N(O)C1O	2526.7	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,1TMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N(O)C1O	2533.6	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,1TMS,isomer #4	CC(=O)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N(O)C1O	2507.1	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N)[NH]C2=O)N(O)C1O[Si](C)(C)C	2474.5	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N)[NH]C2=O)N(O)C1O[Si](C)(C)C	2447.9	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N)[NH]C2=O)N(O)C1O[Si](C)(C)C	4623.4	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #2	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C	2475.5	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #2	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C	2545.2	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #2	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C	4979.1	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	2472.5	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	2450.5	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	4556.0	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #4	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N(O)C1O	2501.5	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #4	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N(O)C1O	2590.1	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #4	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N(O)C1O	5231.6	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #5	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N(O)C1O	2515.9	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #5	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N(O)C1O	2488.6	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #5	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N(O)C1O	4844.0	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #6	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N(O)C1O	2455.9	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #6	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N(O)C1O	2506.6	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #6	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N(O)C1O	5052.6	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #7	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O	2495.0	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #7	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O	2616.0	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TMS,isomer #7	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O	4898.1	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C	2484.6	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C	2569.6	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C	4690.1	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #2	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	2492.7	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #2	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	2479.0	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #2	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	4366.0	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C	2460.0	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C	2565.7	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C	4485.6	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #4	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	2485.7	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #4	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	2621.8	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #4	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	4295.4	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #5	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N(O)C1O	2486.4	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #5	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N(O)C1O	2611.1	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #5	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N(O)C1O	4747.1	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #6	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O	2530.3	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #6	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O	2643.5	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #6	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O	4573.3	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #7	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O	2524.3	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #7	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O	2630.3	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TMS,isomer #7	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O	4475.4	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C	2514.9	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C	2643.2	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C	4250.6	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TMS,isomer #2	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	2523.7	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TMS,isomer #2	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	2599.6	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TMS,isomer #2	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	4078.9	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	2565.0	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	2672.2	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	3891.2	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TMS,isomer #4	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O	2584.3	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TMS,isomer #4	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O	2681.1	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TMS,isomer #4	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O	4225.0	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,5TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	2613.9	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,5TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	2701.1	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,5TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)N(O)C1O[Si](C)(C)C	3723.9	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,1TBDMS,isomer #1	CC(=O)C(=O)C1=NC2=C(N=C(N)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	2696.9	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N)[NH]C2=O)N(O)C1O	2727.5	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,1TBDMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O	2697.1	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,1TBDMS,isomer #4	CC(=O)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	2771.7	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	2847.0	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	2809.2	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	4503.8	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #2	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	2813.1	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #2	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	2969.6	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #2	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	4773.0	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	2902.4	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	2841.7	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	4409.6	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O	2850.4	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O	2985.2	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O	4976.2	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	2952.8	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	2837.8	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	4631.7	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #6	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O	2844.5	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #6	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O	2897.7	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #6	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O	4844.4	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #7	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	2935.2	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #7	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	3016.4	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,2TBDMS,isomer #7	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	4591.7	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	2994.7	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3109.0	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	4552.9	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3099.7	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	2956.9	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	4267.4	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	2978.2	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3137.5	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	4336.6	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #4	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3070.2	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #4	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3176.9	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #4	CC(=O)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	4143.6	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O	3020.0	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O	3112.0	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O	4562.6	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	3102.8	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	3100.9	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	4399.7	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #7	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	3120.1	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #7	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	3176.1	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,3TBDMS,isomer #7	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	4267.1	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3181.4	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3291.9	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	4175.9	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3261.7	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3218.2	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	4020.3	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TBDMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3289.2	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TBDMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3371.9	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TBDMS,isomer #3	CC(=O)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3896.8	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	3313.3	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	3223.6	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,4TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O	4139.8	Standard polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,5TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3482.0	Semi standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,5TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3423.0	Standard non polar	33892256
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine,5TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=NC2=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)N(O)C1O[Si](C)(C)C(C)(C)C	3863.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-7690000000-ac11927f620bfa5bf2d9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9163000000-81e44c10368b189ecf7d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 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 - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 10V, Positive-QTOF	splash10-0gb9-0090000000-cd9967bc8703cb1b9409	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 20V, Positive-QTOF	splash10-0f6t-0890000000-15c22983d0ad048835de	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 40V, Positive-QTOF	splash10-001i-2970000000-bcf2f8767f8d71d3004e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 10V, Negative-QTOF	splash10-014i-0190000000-e76aaed34040fb812349	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 20V, Negative-QTOF	splash10-05i1-2960000000-a220189d0a8094d22fc8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 40V, Negative-QTOF	splash10-0006-9410000000-8188f2e124d9fd4a5f20	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 10V, Positive-QTOF	splash10-014i-0090000000-a60e5a4c335cc45d1048	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 20V, Positive-QTOF	splash10-05tu-0290000000-5204e3a59f1da1d684db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 40V, Positive-QTOF	splash10-0f83-2920000000-31daff90d02221c6db29	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 10V, Negative-QTOF	splash10-014i-0090000000-58ee96a1d4cb30a74f7e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 20V, Negative-QTOF	splash10-06du-0590000000-1a04624248058597b017	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine 40V, Negative-QTOF	splash10-0006-5910000000-789be4830d366a416881	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB022605

KNApSAcK ID

Not Available

Chemspider ID

389496

KEGG Compound ID

C05255

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135532281

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. 6-pyruvoyl tetrahydrobiopterin synthase

General function:: Involved in 6-pyruvoyltetrahydropterin synthase activity
Specific function:: Involved in the biosynthesis of tetrahydrobiopterin, an essential cofactor of aromatic amino acid hydroxylases. Catalyzes the transformation of 7,8-dihydroneopterin triphosphate into 6-pyruvoyl tetrahydropterin.
Gene Name:: PTS
Uniprot ID:: Q03393
Molecular weight:: 16385.63

Showing metabocard for 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine (HMDB0001410)

MOL for HMDB0001410 (2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine)

3D MOL for HMDB0001410 (2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine)

3D SDF for HMDB0001410 (2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine)

3D-SDF for HMDB0001410 (2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine)

PDB for HMDB0001410 (2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine)

3D PDB for HMDB0001410 (2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine)

SMILES for HMDB0001410 (2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine)

INCHI for HMDB0001410 (2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine)

Structure for HMDB0001410 (2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine)

3D Structure for HMDB0001410 (2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes