Mrv0541 07171212002D          
 
 18 19  0  0  1  0            999 V2000
   16.7212  -13.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7212  -12.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0019  -13.8495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4407  -13.8392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9950  -12.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4407  -12.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2756  -13.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1463  -13.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619  -12.6025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1463  -12.5957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4407  -11.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8590  -13.8392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5699  -12.2359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8676  -12.6607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5597  -11.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1516  -12.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8848  -13.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619  -11.7775    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  6  0  0  0
 14 16  1  0  0  0  0
 14 17  1  1  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 18  1  1  0  0  0
M  END
> <DATABASE_ID>
DB00360

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O3/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)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
FNKQXYHWGSIFBK-RPDRRWSUSA-N

> <FORMULA>
C9H15N5O3

> <MOLECULAR_WEIGHT>
241.2471

> <EXACT_MASS>
241.117489371

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1314588926110758

> <JCHEM_AVERAGE_POLARIZABILITY>
23.61478207669009

> <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

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.3211264380000003

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.533277768426524

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.819999871149968

> <JCHEM_PKA_STRONGEST_BASIC>
0.820031387832589

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00360

> <SECONDARY_ACCESSION_NUMBERS>
APRD01297; EXPT00691; DB02692

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sapropterin

> <SYNONYMS>
(−)-(6R)-2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinone; (6R)-L-erythro-5,6,7,8-tetrahydrobiopterin; (6R)-L-erythro-tetrahydrobiopterin; 2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)-pteridinone; 5,6,7,8-Tetrahydrobiopterin; 6R-5,6,7,8-tetrahydrobiopterin; 6R-BH4; 6R-L-5,6,7,8-tetrahydrobiopterin; R-THBP; Sapropterin; Sapropterina; sapropterinum; Tetrahydrobiopterin

> <PRODUCTS>
Javygtor; Kuvan; Reddy-sapropterin; Sapropterin Dihydrochloride; Sapropterin Dipharma; Sapropterin dihydrochloride

> <INTERNATIONAL_BRANDS>
BH4; Biopten

> <SALTS>
Sapropterin dihydrochloride

$$$$