5-Hydroxymethyl-4-methyluracil.mol
  Mrv1652305271900002D          

 11 11  0  0  0  0            999 V2000
    1.0313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022107

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O3/c1-3-4(2-9)5(10)8-6(11)7-3/h9H,2H2,1H3,(H2,7,8,10,11)

> <INCHI_KEY>
XBAVGYMDOXCWQU-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O3

> <MOLECULAR_WEIGHT>
156.1393

> <EXACT_MASS>
156.053492132

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.30985910387299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.5384389573333332

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.45337652276045

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.96507194565207

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8488067546609095

> <JCHEM_POLAR_SURFACE_AREA>
78.42999999999999

> <JCHEM_REFRACTIVITY>
37.9202

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxymethyl-6-methyluracil

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022107

> <GENERIC_NAME>
5-Hydroxymethyl-4-methyluracil

$$$$