Mrv0541 02231219272D          

 17 18  0  0  0  0            999 V2000
   26.8632  -13.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4311  -13.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5219  -10.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0929  -12.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5219  -12.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8075  -11.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9739  -13.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9739  -11.3102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1504  -12.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4343  -13.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1535  -11.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8075  -12.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5219  -11.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2364  -12.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7214  -12.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2364  -11.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7214  -11.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002263

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(O)C(O)C1=CN=C2C(=O)N=C(N)NC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-5-7(12-4)13-9(10)14-8(5)17/h2-3,6,15-16H,1H3,(H3,10,12,13,14,17)

> <INCHI_KEY>
LNXRKRFGNHXANN-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O3

> <MOLECULAR_WEIGHT>
237.2153

> <EXACT_MASS>
237.086189243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.158022692315118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7-(1,2-dihydroxypropyl)-1,4-dihydropteridin-4-one

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.1878131399999998

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.554044506773536

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.629401441252212

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3141453803781964

> <JCHEM_POLAR_SURFACE_AREA>
133.72

> <JCHEM_REFRACTIVITY>
58.1331

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-7-(1,2-dihydroxypropyl)-1H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002263

> <GENERIC_NAME>
Primapterin

> <SYNONYMS>
7-Biopterin; 7-Isobiopterin; L-Erythro-7-isobiopterin

$$$$