Mrv1652303102016522D          

 17 18  0  0  0  0            999 V2000
    9.9210  -11.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210  -10.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452  -11.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007  -11.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414   -9.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007   -9.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3919  -11.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916  -11.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655  -10.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916  -10.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007   -8.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788  -11.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746   -9.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7836  -10.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -8.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4965   -9.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7836  -10.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096081

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(=O)C(O)C1CNC2=C(N1)C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,6,12,16H,2H2,1H3,(H4,10,11,13,14,17)

> <INCHI_KEY>
PSNIIJBQEZDDMR-UHFFFAOYSA-N

> <FORMULA>
C9H13N5O3

> <MOLECULAR_WEIGHT>
239.2312

> <EXACT_MASS>
239.101839307

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.718185964313257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(1-hydroxy-2-oxopropyl)-3,4,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-2.0878014019999998

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.72912654380049

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.819944734457308

> <JCHEM_PKA_STRONGEST_BASIC>
1.827194061147036

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
67.6331

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(1-hydroxy-2-oxopropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096081

> <GENERIC_NAME>
1-hydroxy-2-Oxopropyl tetrahydropterin

$$$$