Mrv1652305271900092D          

 17 18  0  0  0  0            999 V2000
    0.6257    0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    1.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    1.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -0.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -0.1772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -1.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    1.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -1.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.5692    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  2  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  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00030

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(O)C(O)C1=NC2=C(NC1)N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)

> <INCHI_KEY>
FEMXZDUTFRTWPE-UHFFFAOYSA-N

> <FORMULA>
C9H13N5O3

> <MOLECULAR_WEIGHT>
239.2312

> <EXACT_MASS>
239.101839307

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.041007497131407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(1,2-dihydroxypropyl)-3,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.947500499333333

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.133901876526668

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.624833827208914

> <JCHEM_PKA_STRONGEST_BASIC>
0.5910522300598404

> <JCHEM_POLAR_SURFACE_AREA>
132.32999999999998

> <JCHEM_REFRACTIVITY>
68.31329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dihydrobiopterin

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00030

> <GENERIC_NAME>
Dihydrobiopterin

> <SYNONYMS>
(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin; (S-(R*,S*))-2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-4(1H)-Pteridinone; 2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-7,8-dihydro-4(1H)-Pteridinone; 2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-4(1H)-Pteridinone; 6,7-Dihydrobiopterin; 7,8-Dihydro-L-biopterin; 7,8-Dihydrobiopterin; BH2; Dihydrobiopterin; L-erythro-1-(2-amino-7,8-dihydro-4-hydroxy-6-pteridinyl)-1,2-Propanediol; L-erythro-7,8-Dihydrobiopterin; L-erythro-Dihydrobiopterin; L-erythro-q-Dihydrobiopterin; Q-BH2; Quinoid-dihydrobiopterin; Quinonoid dihydro-(6H)-biopterin; Quinonoid dihydrobiopterin

$$$$