Mrv1652303102016452D          

 53 58  0  0  1  0            999 V2000
   18.8039   -4.0872    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.5397   -4.5279    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3824   -4.2340    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.9609   -4.3809    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.6934   -3.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4485   -5.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3801   -5.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3547   -5.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5953   -5.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4123   -4.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5568   -4.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8713   -5.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0506   -3.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2080   -4.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1405   -3.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0234   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4670   -4.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0559   -3.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7142   -4.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8661   -4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2978   -3.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8986   -3.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6242   -5.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1128   -4.2487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4073   -7.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2626   -3.5849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4073   -8.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7208   -5.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9121   -6.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1498   -5.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975   -8.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8643   -4.3867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9121   -9.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9687   -5.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1797   -5.5689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1484   -5.0844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6658   -4.9023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3056   -4.4190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6635   -6.2371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9783   -4.2771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4500   -5.1585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2252   -3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1184   -4.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7208   -4.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266   -7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4470   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8888   -7.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4352   -4.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266   -8.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1498   -4.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9121   -8.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4352   -6.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975   -7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  2  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  2  0  0  0  0
  5 38  1  0  0  0  0
  5 40  1  0  0  0  0
  6 39  1  0  0  0  0
  6 41  1  0  0  0  0
 34  7  1  6  0  0  0
 35  8  1  6  0  0  0
 36  9  1  6  0  0  0
 37 10  1  6  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 38 24  1  1  0  0  0
 24 44  1  0  0  0  0
 24 46  1  0  0  0  0
 39 25  1  1  0  0  0
 25 45  1  0  0  0  0
 25 47  1  0  0  0  0
 26 46  2  0  0  0  0
 26 48  1  0  0  0  0
 27 47  2  0  0  0  0
 27 49  1  0  0  0  0
 28 44  2  0  0  0  0
 28 52  1  0  0  0  0
 29 45  2  0  0  0  0
 29 53  1  0  0  0  0
 30 50  1  0  0  0  0
 30 52  2  0  0  0  0
 31 51  1  0  0  0  0
 31 53  2  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
 34 36  1  0  0  0  0
 34 38  1  0  0  0  0
 35 37  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 40 42  1  1  0  0  0
 41 43  1  1  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095931

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

> <INCHI_KEY>
YOAHKNVSNCMZGQ-XPWFQUROSA-N

> <FORMULA>
C20H28N10O19P4

> <MOLECULAR_WEIGHT>
836.387

> <EXACT_MASS>
836.048264812

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
66.83463907642395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

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

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-9.537069301563317

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7242334852204264

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5901971354010653

> <JCHEM_PKA_STRONGEST_BASIC>
4.280079043411485

> <JCHEM_POLAR_SURFACE_AREA>
433.96999999999986

> <JCHEM_REFRACTIVITY>
166.10379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
appppa

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095931

> <GENERIC_NAME>
Diadenosine tetraphosphate

$$$$