Mrv0541 02241201492D          

 13 13  0  0  0  0            999 V2000
   11.0895   -8.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0904   -8.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3812   -7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7482   -8.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8054   -7.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5196   -8.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2345   -7.7148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2353   -6.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5212   -6.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8062   -6.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0921   -6.4752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9503   -6.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187   -8.9515    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
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011657

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)

> <INCHI_KEY>
CGWDNAFNQOBSCK-UHFFFAOYSA-N

> <FORMULA>
C6H9N5O2

> <MOLECULAR_WEIGHT>
183.168

> <EXACT_MASS>
183.075624557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.806500751601792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2,4-diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.9909029636666666

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.72710197379925

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.964601853385282

> <JCHEM_PKA_STRONGEST_BASIC>
2.8575209305124063

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
48.165400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,4-diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011657

> <GENERIC_NAME>
2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine

$$$$