 
  Mrv0541 07101213022D          
 
 26 28  0  0  1  0            999 V2000
   17.2918   -8.9334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9205   -9.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5276   -9.1800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5766   -8.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6534   -8.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0003  -10.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8502   -8.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2670   -9.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4380   -8.1067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4002   -9.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7889  -10.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1903   -9.1454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4472   -9.9235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4974  -10.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0601   -8.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052   -8.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1798  -10.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7870   -9.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9567   -9.4476    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266   -9.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9533  -10.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9533   -8.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2963   -9.4441    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.2895  -10.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4628   -9.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2895   -8.6139    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
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  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>
M2MDB001728

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
DAEAPNUQQAICNR-RRKCRQDMSA-N

> <FORMULA>
C10H15N5O9P2

> <MOLECULAR_WEIGHT>
411.2017

> <EXACT_MASS>
411.034500127

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.60407276740504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <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}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.443842585922507

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6615705936515077

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7720556702648609

> <JCHEM_PKA_STRONGEST_BASIC>
5.006532420272519

> <JCHEM_POLAR_SURFACE_AREA>
212.36999999999998

> <JCHEM_REFRACTIVITY>
83.43069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dADP

> <JCHEM_VEBER_RULE>
0

$$$$
