
  Mrv0541 02231218482D          

 22 24  0  0  1  0            999 V2000
    0.9617    0.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    0.1708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2475    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -0.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    0.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    1.2440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    0.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8851   -0.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1780   -0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    0.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -0.0976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -0.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    0.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5  9  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000199

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
KHWCHTKSEGGWEX-RRKCRQDMSA-N

> <FORMULA>
C10H14N5O6P

> <MOLECULAR_WEIGHT>
331.2218

> <EXACT_MASS>
331.068169717

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.980174772413907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-3.8844791959082365

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.289664971039407

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2339159389424506

> <JCHEM_PKA_STRONGEST_BASIC>
4.977859729475473

> <JCHEM_POLAR_SURFACE_AREA>
165.83999999999997

> <JCHEM_REFRACTIVITY>
72.5578

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DAMP

> <JCHEM_VEBER_RULE>
0

$$$$
