Showing metabocard for dialurate (MMDBc0055913)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:10:35 UTC
Update Date2022-08-12 20:09:29 UTC
Metabolite IDMMDBc0055913
Metabolite Identification
Common Namedialurate
Descriptiondialurate, also known as dialuric acid, belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl 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. Based on a literature review very few articles have been published on dialurate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005634c2c9c690>


  Mrv1652306172222102D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  5  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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
M  CHG  1   1  -1
M  END
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3D MOL for #<Metabolite:0x00005634c2c9c690>

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3D SDF for #<Metabolite:0x00005634c2c9c690>

  Mrv1652306172222102D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  5  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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
MMDBc0055913

> <DATABASE_NAME>
MIME

> <SMILES>
O[C-]1C(O)=NC(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C4H3N2O4/c7-1-2(8)5-4(10)6-3(1)9/h7H,(H2,5,6,8,9,10)/q-1

> <INCHI_KEY>
OYSYBUXEAFXXMH-UHFFFAOYSA-N

> <FORMULA>
C4H3N2O4

> <MOLECULAR_WEIGHT>
143.079

> <EXACT_MASS>
143.009830165

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.835003179619003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6-trihydroxy-2-oxo-2,5-dihydropyrimidin-5-ide

> <JCHEM_LOGP>
-1.251199942

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.0855968421353155

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6797733922664451

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3400211310534536

> <JCHEM_POLAR_SURFACE_AREA>
102.48000000000002

> <JCHEM_REFRACTIVITY>
28.536699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6-trihydroxy-2-oxo-5H-pyrimidin-5-ide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005634c2c9c690>
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PDB for #<Metabolite:0x00005634c2c9c690>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C-1
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    5    8                                                  
CONECT    3    1    6    9                                                  
CONECT    4    5    6   10                                                  
CONECT    5    2    4                                                       
CONECT    6    3    4                                                       
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00005634c2c9c690>
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SMILES for #<Metabolite:0x00005634c2c9c690>
O[C-]1C(O)=NC(=O)N=C1O
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INCHI for #<Metabolite:0x00005634c2c9c690>
InChI=1S/C4H3N2O4/c7-1-2(8)5-4(10)6-3(1)9/h7H,(H2,5,6,8,9,10)/q-1
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Synonyms
ValueSource
Dialuric acidGenerator
Molecular FormulaC4H3N2O4
Average Mass143.079
Monoisotopic Mass143.009830165
IUPAC Name4,5,6-trihydroxy-2-oxo-2,5-dihydropyrimidin-5-ide
Traditional Name4,5,6-trihydroxy-2-oxo-5H-pyrimidin-5-ide
CAS Registry NumberNot Available
SMILES
O[C-]1C(O)=NC(=O)N=C1O
InChI Identifier
InChI=1S/C4H3N2O4/c7-1-2(8)5-4(10)6-3(1)9/h7H,(H2,5,6,8,9,10)/q-1
InChI KeyOYSYBUXEAFXXMH-UHFFFAOYSA-N