Mrv1652303182019222D          

 17 18  0  0  0  0            999 V2000
10023.383810026.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.236010025.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10026.951710024.8031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10027.665210025.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.951710023.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.236010026.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.956710023.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10023.383810025.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.669410024.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10022.669410023.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.383810023.5633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10024.810010025.2132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10024.095510024.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.095510023.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.810010023.5633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10025.524310023.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.524310024.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1  8  2  0  0  0  0
 10  7  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17  2  1  0  0  0  0
 11 14  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000038

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(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)/t3-,6-/m0/s1

> <INCHI_KEY>
FEMXZDUTFRTWPE-DZSWIPIPSA-N

> <FORMULA>
C9H13N5O3

> <MOLECULAR_WEIGHT>
239.2312

> <EXACT_MASS>
239.101839307

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.106840817612913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-2.2885038219999996

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.521765739396816

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910706687149771

> <JCHEM_PKA_STRONGEST_BASIC>
0.40083109372051184

> <JCHEM_POLAR_SURFACE_AREA>
132.32999999999998

> <JCHEM_REFRACTIVITY>
68.1133

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrobiopterin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000038

> <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; Quinoid-dihydrobiopterin; Quinonoid dihydrobiopterin

$$$$