Mrv1572004031601462D          

 20 19  0  0  0  0            999 V2000
   -2.1467    0.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -0.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -0.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    0.6511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0007    1.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    1.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -0.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    1.0594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1444    0.6436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4374    1.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -0.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    1.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -1.8780    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -1.8979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  4 11  2  0  0  0  0
  2 12  1  0  0  0  0
  1  2  1  0  0  0  0
  9 13  1  0  0  0  0
  1  4  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
 13 15  1  1  0  0  0
  3  6  1  0  0  0  0
 14 16  1  6  0  0  0
  5  4  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001133

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.[H][C@@]1(CNC2=C(N1)C(=O)NC(N)=N2)[C@@H](O)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O3.2ClH/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;;/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);2*1H/t3-,4+,6-;;/m0../s1

> <INCHI_KEY>
RKSUYBCOVNCALL-NTVURLEBSA-N

> <FORMULA>
C9H17Cl2N5O3

> <MOLECULAR_WEIGHT>
314.17

> <EXACT_MASS>
313.0708448

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.58784901383058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,4,5,6,7,8-hexahydropteridin-4-one dihydrochloride

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.3211264380000003

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.533341310153222

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8200076282039355

> <JCHEM_PKA_STRONGEST_BASIC>
1.8149452175235952

> <JCHEM_POLAR_SURFACE_AREA>
132.0

> <JCHEM_REFRACTIVITY>
68.6334

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6R-5,6,7,8-tetrahydrobiopterin dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001133

> <NAME>
Sapropterin dihydrochloride

> <DRUG_DRUGBANK_ID>
DB00360

> <DRUG_NAME>
Sapropterin

> <CAS_NUMBER>
69056-38-8

> <UNII>
RG277LF5B3

$$$$