Mrv0541 09281123232D          

 30 31  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
   10.6119  -12.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373   -8.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8020  -11.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2160  -11.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1807  -10.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768   -9.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662  -10.9956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751  -12.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595  -10.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3659   -8.5213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9087  -10.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2111   -9.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0843   -9.0409    0.0000 H   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
  3 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
hmdb

> <DATABASE_ID>
HMDB13642

> <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>
InChIKey=PSNIIJBQEZDDMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.718196680098348

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
239.101839307

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N5O3

> <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_MASS>
239.2312

> <JCHEM_PKA>
12.798369873332902

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
67.6331

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <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

$$$$