Mrv0541 01211515292D          

 14 14  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  CHG  2  10  -1  11  -1
M  END
> <DATABASE_ID>
FDB030485

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=NC=C(COP([O-])([O-])=O)C(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)/p-2

> <INCHI_KEY>
PKYFHKIYHBRTPI-UHFFFAOYSA-L

> <FORMULA>
C6H8N3O4P

> <MOLECULAR_WEIGHT>
217.122

> <EXACT_MASS>
217.026339907

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.247583731001384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl phosphate

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-1.9571476964641903

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3172349614948295

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.621124514300404

> <JCHEM_PKA_STRONGEST_BASIC>
12.199121172419524

> <JCHEM_POLAR_SURFACE_AREA>
120.66000000000001

> <JCHEM_REFRACTIVITY>
56.583000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030485

> <GENERIC_NAME>
4-amino-2-methyl-5-phosphomethylpyrimidine

$$$$