Mrv0541 05041404012D          

 27 29  0  0  1  0            999 V2000
    1.7798    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    5.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    4.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    5.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    4.9402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    3.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    3.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    2.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    1.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  1  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  2  0  0  0  0
 12  4  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15 14  1  0  0  0  0
  7 16  1  6  0  0  0
  8 17  1  6  0  0  0
 21  1  1  0  0  0  0
 22  3  1  0  0  0  0
 22  9  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  6  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
  9 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03464

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(C2=C3N=CN=C(N)C3=NN2)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/t3-,7-,8-,9+/m1/s1

> <INCHI_KEY>
PBAHXXBYQACZMA-KSYZLYKTSA-N

> <FORMULA>
C10H14N5O7P

> <MOLECULAR_WEIGHT>
347.2212

> <EXACT_MASS>
347.063084339

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.921071051046678

> <JCHEM_AVERAGE_POLARIZABILITY>
29.87939838629173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-5-{7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-2.744736134218708

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.254492038907481

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2888414726623463

> <JCHEM_PKA_STRONGEST_BASIC>
0.3389793552221106

> <JCHEM_POLAR_SURFACE_AREA>
196.92999999999998

> <JCHEM_REFRACTIVITY>
75.036

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03464

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01459

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Formycin-5'-Monophosphate

$$$$