Mrv1652308122017232D          

 27 29  0  0  0  0            999 V2000
 9998.7501 9998.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5401 9998.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0475 9999.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7612 9999.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4749 9999.9095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1989 9999.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.064410000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.889510000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9126 9999.9217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.500110000.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6263 9999.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.325110000.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6616 9999.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2491 9998.7205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0741 9998.7205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3290 9999.5051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.167810000.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9129 9999.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4650 9998.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2719 9998.7935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5269 9999.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.974810000.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2805 9999.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194410000.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.387410000.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.615710000.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9949 9999.5010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14  1  1  1  0  0  0
 15  2  1  1  0  0  0
 16  3  1  6  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 24 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 21 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 26  1  0  0  0  0
 27 23  1  6  0  0  0
 27 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005081

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
XTWYTFMLZFPYCI-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.2011

> <EXACT_MASS>
427.029414749

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.23829042406093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-4.711847208485645

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1362480842882006

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.768740258002925

> <JCHEM_PKA_STRONGEST_BASIC>
3.998359170782524

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999994

> <JCHEM_REFRACTIVITY>
84.94139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine-diphosphate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005081

> <GENERIC_NAME>
Adenosine diphosphate

$$$$