Mrv1909 11101920052D          

 13 13  0  0  0  0            999 V2000
   -1.0747   -1.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    0.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -0.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -1.2096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
 10  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
 11  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06906

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=CN=C(N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)

> <INCHI_KEY>
HRRHGLKNOJHIGY-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O3

> <MOLECULAR_WEIGHT>
183.1647

> <EXACT_MASS>
183.064391169

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.325044967973884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
1.2007726509999999

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.920922987441518

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.600257627393773

> <JCHEM_PKA_STRONGEST_BASIC>
1.9128379369704716

> <JCHEM_POLAR_SURFACE_AREA>
98.33

> <JCHEM_REFRACTIVITY>
46.437000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06906

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate

$$$$