Mrv1909 12011918382D          

 20 21  0  0  0  0            999 V2000
   -2.3374    0.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    1.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -0.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -1.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    0.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -1.0016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -1.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    1.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -1.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -1.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -0.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02278

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N([H])C(C)(C)C(=O)N2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)

> <INCHI_KEY>
JMLQSLXEUWNWFI-UHFFFAOYSA-N

> <FORMULA>
C8H11N5O2

> <MOLECULAR_WEIGHT>
209.2052

> <EXACT_MASS>
209.091274621

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.90294731299655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7,7-dimethyl-1,4,5,6,7,8-hexahydropteridine-4,6-dione

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-1.5573845976666665

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.0024971339307

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.192945664051141

> <JCHEM_PKA_STRONGEST_BASIC>
4.979408072219711

> <JCHEM_POLAR_SURFACE_AREA>
108.61

> <JCHEM_REFRACTIVITY>
61.37590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3S)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-oxopentadecyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02278

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02803

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-dihydro-7,7-dimethyl-6-hydroxypterin

$$$$