360
  Mrv0541 02231214372D          

 17 18  0  0  1  0            999 V2000
    3.5216   -1.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -0.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    1.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022    1.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496   -0.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624    1.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  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 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00360

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)C(O)C1CNC2=C(N1)C(=O)N=C(N)N2

> <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)

> <INCHI_KEY>
InChIKey=FNKQXYHWGSIFBK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.398839436836887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
241.117489371

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(1,2-dihydroxypropyl)-1,4,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-2.6621297606666667

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MASS>
241.2471

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.547146945355696

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.009284232625308

> <JCHEM_PKA_STRONGEST_BASIC>
3.577789067136157

> <JCHEM_POLAR_SURFACE_AREA>
132

> <JCHEM_REFRACTIVITY>
68.4334

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00360

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tetrahydrobiopterin

> <SYNONYMS>
(6R)-2-Amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(1H)-one; 5,6,7,8 Tetrahydrobiopterin; sapropterin

> <BRANDS>
BH4; Biopten; Kuvan

$$$$