Mrv1909 12121918362D          

 17 18  0  0  0  0            999 V2000
   -0.7092    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    1.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -0.4217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -1.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -0.4217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1466    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1466    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -1.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 11  8  2  0  0  0  0
 10  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  0  0  0  0
 14 17  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04400

> <DATABASE_NAME>
drugbank

> <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>
23.10492577089279

> <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>
14.189152262114165

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.976793034157836

> <JCHEM_PKA_STRONGEST_BASIC>
3.7272053999388053

> <JCHEM_POLAR_SURFACE_AREA>
132.32999999999998

> <JCHEM_REFRACTIVITY>
68.11330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(2S,5S)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04400

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01697; DB03271; EXPT01698

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-erythro-7,8-dihydrobiopterin

> <SYNONYMS>
Dihydrobiopterin; L-erythro-q-Dihydrobiopterin; q-BH2; Quinonoid dihydrobiopterin

$$$$