Mrv0541 02231216172D          

 17 18  0  0  1  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  1  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB02562

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quinonoid 7,8-Tetrahydrobiopterin

> <CHEMICAL_FORMULA>
C9H13N5O3

> <MOLECULAR_WEIGHT>
239.2312

> <EXACT_MASS>
239.101839307

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4-,6+/m1/s1

> <INCHI_KEY>
InChIKey=ZHQJVZLJDXWFFX-KODRXGBYSA-N

> <SMILES>
C[C@@H](O)[C@H](O)[C@H]1CNC2=NC(N)=NC(=O)C2=N1

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
15.33

> <ALOGPS_LOGP>
-1.4

> <JCHEM_LOGP>
-2.1

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
22.98

> <JCHEM_POLAR_SURFACE_AREA>
132.66

> <JCHEM_REFRACTIVITY>
57.03

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

$$$$