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Showing metabocard for 3,9-Dimethyluric acid (HMDB0059704)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-01-09 12:11:20 UTC
Update Date2023-02-21 17:29:13 UTC
HMDB IDHMDB0059704
Secondary Accession Numbers
  • HMDB59704
Metabolite Identification
Common Name3,9-Dimethyluric acid
Description3,9-Dimethyluric acid, also known as 3,9-dimethylate, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. 3,9-Dimethyluric acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000553
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059704 (3,9-Dimethyluric acid)

55441-62-8.mol
  Mrv0541 01091312042D          

 14 15  0  0  0  0            999 V2000
   -0.0307   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    0.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    0.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -0.8300    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  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059704 (3,9-Dimethyluric acid)

HMDB0059704
     RDKit          3D
3,9-Dimethyluric acid
 22 23  0  0  0  0  0  0  0  0999 V2000
    0.2142   -2.1747    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -0.8358    0.1942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -0.6419    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -1.6815    0.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.5744    0.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    1.6092   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    2.7557   -0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    1.4853   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    2.3137   -0.3769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.5984   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    2.0548   -0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    0.2821   -0.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -0.8047   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    0.2033   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -2.3598    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -2.4443   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -2.8826    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    0.6927    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    3.3483   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -0.2944    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828   -1.3435   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584   -1.4548    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14  2  1  0
 14  8  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  9 19  1  0
 13 20  1  0
 13 21  1  0
 13 22  1  0
M  END
Download

3D SDF for HMDB0059704 (3,9-Dimethyluric acid)

55441-62-8.mol
  Mrv0541 01091312042D          

 14 15  0  0  0  0            999 V2000
   -0.0307   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    0.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    0.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -0.8300    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  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059704

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)NC2=C1N(C)C(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O3/c1-10-5-3(8-6(10)13)4(12)9-7(14)11(5)2/h1-2H3,(H,8,13)(H,9,12,14)

> <INCHI_KEY>
HCUXKVFCFSVKHK-UHFFFAOYSA-N

> <FORMULA>
C7H8N4O3

> <MOLECULAR_WEIGHT>
196.1634

> <EXACT_MASS>
196.059640142

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.602604485093877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,9-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-1.0968408043333333

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.02126385712693

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.692294400067039

> <JCHEM_PKA_STRONGEST_BASIC>
-5.988040925677165

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
55.422

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,9-dimethyl-1,7-dihydropurine-2,6,8-trione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0059704 (3,9-Dimethyluric acid)

HMDB0059704
     RDKit          3D
3,9-Dimethyluric acid
 22 23  0  0  0  0  0  0  0  0999 V2000
    0.2142   -2.1747    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -0.8358    0.1942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -0.6419    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -1.6815    0.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.5744    0.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    1.6092   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    2.7557   -0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    1.4853   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    2.3137   -0.3769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.5984   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    2.0548   -0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    0.2821   -0.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -0.8047   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    0.2033   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -2.3598    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -2.4443   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -2.8826    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    0.6927    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    3.3483   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -0.2944    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828   -1.3435   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584   -1.4548    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14  2  1  0
 14  8  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  9 19  1  0
 13 20  1  0
 13 21  1  0
 13 22  1  0
M  END
Download

PDB for HMDB0059704 (3,9-Dimethyluric acid)

HEADER    PROTEIN                                 09-JAN-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 55441-62-8.mol                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JAN-13         0                                  
HETATM    1  C   UNK     0      -0.057  -0.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.046   0.768   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.512  -1.231   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       1.272  -1.538   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -1.490   1.257   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.290   1.534   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.408   0.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.990  -2.697   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.623  -0.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.272  -3.075   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.630   0.757   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       1.301   3.075   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.948   0.043   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.948  -1.549   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2    7                                                       
CONECT    6    2   11   12                                                  
CONECT    7    3    5   13                                                  
CONECT    8    3                                                            
CONECT    9    4   14   11                                                  
CONECT   10    4                                                            
CONECT   11    6    9                                                       
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0059704 (3,9-Dimethyluric acid)

COMPND    HMDB0059704
HETATM    1  C1  UNL     1       0.214  -2.175   0.330  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.773  -0.836   0.194  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.115  -0.642   0.295  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.804  -1.681   0.508  1.00  0.00           O  
HETATM    5  N2  UNL     1       2.668   0.574   0.175  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.842   1.609  -0.050  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.339   2.756  -0.165  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.488   1.485  -0.162  1.00  0.00           C  
HETATM    9  N3  UNL     1      -0.540   2.314  -0.377  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.664   1.598  -0.382  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.844   2.055  -0.559  1.00  0.00           O  
HETATM   12  N4  UNL     1      -1.396   0.282  -0.171  1.00  0.00           N  
HETATM   13  C6  UNL     1      -2.347  -0.805  -0.106  1.00  0.00           C  
HETATM   14  C7  UNL     1      -0.063   0.203  -0.033  1.00  0.00           C  
HETATM   15  H1  UNL     1      -0.168  -2.360   1.350  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.492  -2.444  -0.476  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.087  -2.883   0.142  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.718   0.693   0.259  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.437   3.348  -0.514  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.357  -0.294   0.039  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.483  -1.344  -1.064  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.258  -1.455   0.767  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   14
CONECT    3    4    4    5
CONECT    5    6   18
CONECT    6    7    7    8
CONECT    8    9   14   14
CONECT    9   10   19
CONECT   10   11   11   12
CONECT   12   13   14
CONECT   13   20   21   22
END
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SMILES for HMDB0059704 (3,9-Dimethyluric acid)

CN1C(=O)NC2=C1N(C)C(=O)NC2=O
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INCHI for HMDB0059704 (3,9-Dimethyluric acid)

InChI=1S/C7H8N4O3/c1-10-5-3(8-6(10)13)4(12)9-7(14)11(5)2/h1-2H3,(H,8,13)(H,9,12,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,9-DimethylateGenerator
3,9-Dimethylic acidGenerator
Chemical FormulaC7H8N4O3
Average Molecular Weight196.1634
Monoisotopic Molecular Weight196.059640142
IUPAC Name3,9-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
Traditional Name3,9-dimethyl-1,7-dihydropurine-2,6,8-trione
CAS Registry NumberNot Available
SMILES
CN1C(=O)NC2=C1N(C)C(=O)NC2=O
InChI Identifier
InChI=1S/C7H8N4O3/c1-10-5-3(8-6(10)13)4(12)9-7(14)11(5)2/h1-2H3,(H,8,13)(H,9,12,14)
InChI KeyHCUXKVFCFSVKHK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
Alternative Parents
Substituents
  • Xanthine
  • 6-oxopurine
  • Purinone
  • Alkaloid or derivatives
  • Pyrimidone
  • N-substituted imidazole
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Urea
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility10.1 g/LALOGPS
logP-0.73ALOGPS
logP-1.1ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)7.69ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area81.75 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.42 m³·mol⁻¹ChemAxon
Polarizability17.6 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.74331661259
DarkChem[M-H]-140.46331661259
DeepCCS[M+H]+132.83730932474
DeepCCS[M-H]-130.44230932474
DeepCCS[M-2H]-165.77430932474
DeepCCS[M+Na]+140.86130932474
AllCCS[M+H]+140.632859911
AllCCS[M+H-H2O]+136.432859911
AllCCS[M+NH4]+144.532859911
AllCCS[M+Na]+145.632859911
AllCCS[M-H]-139.532859911
AllCCS[M+Na-2H]-139.932859911
AllCCS[M+HCOO]-140.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,9-Dimethyluric acidCN1C(=O)NC2=C1N(C)C(=O)NC2=O2836.1Standard polar33892256
3,9-Dimethyluric acidCN1C(=O)NC2=C1N(C)C(=O)NC2=O2094.7Standard non polar33892256
3,9-Dimethyluric acidCN1C(=O)NC2=C1N(C)C(=O)NC2=O2227.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,9-Dimethyluric acid,1TMS,isomer #1CN1C(=O)[NH]C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C1976.2Semi standard non polar33892256
3,9-Dimethyluric acid,1TMS,isomer #1CN1C(=O)[NH]C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C2200.2Standard non polar33892256
3,9-Dimethyluric acid,1TMS,isomer #1CN1C(=O)[NH]C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C2877.9Standard polar33892256
3,9-Dimethyluric acid,1TMS,isomer #2CN1C(=O)[NH]C2=C1N(C)C(=O)N([Si](C)(C)C)C2=O2036.1Semi standard non polar33892256
3,9-Dimethyluric acid,1TMS,isomer #2CN1C(=O)[NH]C2=C1N(C)C(=O)N([Si](C)(C)C)C2=O2212.2Standard non polar33892256
3,9-Dimethyluric acid,1TMS,isomer #2CN1C(=O)[NH]C2=C1N(C)C(=O)N([Si](C)(C)C)C2=O2963.7Standard polar33892256
3,9-Dimethyluric acid,2TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C2012.6Semi standard non polar33892256
3,9-Dimethyluric acid,2TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C2228.2Standard non polar33892256
3,9-Dimethyluric acid,2TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C2483.1Standard polar33892256
3,9-Dimethyluric acid,1TBDMS,isomer #1CN1C(=O)[NH]C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C(C)(C)C2153.9Semi standard non polar33892256
3,9-Dimethyluric acid,1TBDMS,isomer #1CN1C(=O)[NH]C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C(C)(C)C2401.7Standard non polar33892256
3,9-Dimethyluric acid,1TBDMS,isomer #1CN1C(=O)[NH]C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C(C)(C)C2838.8Standard polar33892256
3,9-Dimethyluric acid,1TBDMS,isomer #2CN1C(=O)[NH]C2=C1N(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=O2220.8Semi standard non polar33892256
3,9-Dimethyluric acid,1TBDMS,isomer #2CN1C(=O)[NH]C2=C1N(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=O2406.4Standard non polar33892256
3,9-Dimethyluric acid,1TBDMS,isomer #2CN1C(=O)[NH]C2=C1N(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=O2912.0Standard polar33892256
3,9-Dimethyluric acid,2TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C(C)(C)C2391.8Semi standard non polar33892256
3,9-Dimethyluric acid,2TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C(C)(C)C2628.0Standard non polar33892256
3,9-Dimethyluric acid,2TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C(C)(C)C2598.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,9-Dimethyluric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f9b-1900000000-6d5779d4bfef9bc60a912017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,9-Dimethyluric acid 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 - 3,9-Dimethyluric acid 10V, Positive-QTOFsplash10-0002-0900000000-2adb3eb12eaa4e5a9d332017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 20V, Positive-QTOFsplash10-0002-0900000000-73cdf78fc145e40f6dd12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 40V, Positive-QTOFsplash10-0006-9200000000-32e1c6dbe2f0495cfed02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 10V, Negative-QTOFsplash10-0002-0900000000-8b1148b43ea8c29c63a62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 20V, Negative-QTOFsplash10-0f6t-0900000000-6ca1b1312442ef3d832b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 40V, Negative-QTOFsplash10-0006-9500000000-592bc15f9f5aac8b69a92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 10V, Positive-QTOFsplash10-0002-0900000000-0e499ff6f23e328dc54a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 20V, Positive-QTOFsplash10-0002-0900000000-0d517474bf44ef9eab652021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 40V, Positive-QTOFsplash10-0udj-7900000000-da1ed049c19b7b278de72021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 10V, Negative-QTOFsplash10-0002-0900000000-8ba3918ee48755b0ba1a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 20V, Negative-QTOFsplash10-0002-1900000000-4538d998d29956321f2e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 40V, Negative-QTOFsplash10-0006-9100000000-d4a90d3a99e4bff757662021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound108713
PDB IDNot Available
ChEBI IDNot Available
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. Poje N, Poje M: An unusual oxidative ring transformation of purine to imidazo[1,5-c]imidazole. Org Lett. 2003 Nov 13;5(23):4265-8. [PubMed:14601976 ]