Showing metabocard for 5-(hydroxymethyl)-2-methyl-4(1H)-pyrimidinone (MMDBc0047888)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:47:40 UTC
Update Date2022-09-01 02:00:38 UTC
Metabolite IDMMDBc0047888
Metabolite Identification
Common Name5-(hydroxymethyl)-2-methyl-4(1H)-pyrimidinone
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb2a39bd8>


  Mrv1572001271618522D          

 10 10  0  0  0  0            999 V2000
    0.3572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecb2a39bd8>

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3D SDF for #<Metabolite:0x00007fecb2a39bd8>

  Mrv1572001271618522D          

 10 10  0  0  0  0            999 V2000
    0.3572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047888

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=NC=C(CO)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O2/c1-4-7-2-5(3-9)6(10)8-4/h2,9H,3H2,1H3,(H,7,8,10)

> <INCHI_KEY>
ATTZFOQANXUZIP-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O2

> <MOLECULAR_WEIGHT>
140.142

> <EXACT_MASS>
140.058577506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.643986267182633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(hydroxymethyl)-2-methyl-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-1.3943046203333331

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.111481404694295

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.190987103013443

> <JCHEM_PKA_STRONGEST_BASIC>
1.199525183251296

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
35.481500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-2-methyl-3H-pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecb2a39bd8>
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PDB for #<Metabolite:0x00007fecb2a39bd8>
HEADER    PROTEIN                                 27-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-JAN-16         0                                  
HETATM    1  C   UNK     0       0.667   3.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.667   1.925   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.001   1.155   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.667  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.001  -1.155   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.667   1.155   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.667  -2.695   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.001  -3.465   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2                                                       
CONECT    9    5   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007fecb2a39bd8>
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SMILES for #<Metabolite:0x00007fecb2a39bd8>
CC1=NC=C(CO)C(=O)N1
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INCHI for #<Metabolite:0x00007fecb2a39bd8>
InChI=1S/C6H8N2O2/c1-4-7-2-5(3-9)6(10)8-4/h2,9H,3H2,1H3,(H,7,8,10)
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Synonyms
ValueSource
5-(Hydroxymethyl)-2-methylpyrimidin-4(1H)-oneMetaCyc
5-(Hydroxymethyl)-2-methylpyrimidin-4-olMetaCyc
Molecular FormulaC6H8N2O2
Average Mass140.142
Monoisotopic Mass140.058577506
IUPAC Name5-(hydroxymethyl)-2-methyl-3,4-dihydropyrimidin-4-one
Traditional Name5-(hydroxymethyl)-2-methyl-3H-pyrimidin-4-one
CAS Registry NumberNot Available
SMILES
CC1=NC=C(CO)C(=O)N1
InChI Identifier
InChI=1S/C6H8N2O2/c1-4-7-2-5(3-9)6(10)8-4/h2,9H,3H2,1H3,(H,7,8,10)
InChI KeyATTZFOQANXUZIP-UHFFFAOYSA-N