Mrv1652305291718272D          

 33 33  0  0  0  0            999 V2000
    2.1961   -1.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -1.4713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8650   -0.0169    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -0.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -2.2276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4869   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -0.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632   -0.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -0.0606    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.0169    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -1.4422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3296   -2.2276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3048   -1.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -2.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018   -2.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    0.6859    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6981   -1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -2.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121    0.6374    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8685    0.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    0.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -2.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9738   -0.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761    0.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738   -1.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -3.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    0.6665    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.0687    3.0129    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3 11  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  8  2  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11 13  1  0  0  0  0
 12 10  1  0  0  0  0
 13 23  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 16  5  1  0  0  0  0
 17  4  1  0  0  0  0
 18 22  1  0  0  0  0
 19  3  1  0  0  0  0
 14 20  1  1  0  0  0
 21  3  2  0  0  0  0
 22 17  2  0  0  0  0
 23 20  1  0  0  0  0
 24 12  1  0  0  0  0
 25 12  2  0  0  0  0
 26 13  2  0  0  0  0
  7 27  1  6  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 16  1  0  0  0  0
 15 31  1  6  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  4  19  -1  24  -1  32   1  33   1
M  END
> <DATABASE_ID>
DBSALT002406

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1

> <INCHI_KEY>
TTWYZDPBDWHJOR-IDIVVRGQSA-L

> <FORMULA>
C10H14N5Na2O13P3

> <MOLECULAR_WEIGHT>
551.145

> <EXACT_MASS>
550.95963508

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.87208037525097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-5.8040500921722185

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5145443151723375

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.895367248482958

> <JCHEM_PKA_STRONGEST_BASIC>
4.014215881028268

> <JCHEM_POLAR_SURFACE_AREA>
284.78999999999996

> <JCHEM_REFRACTIVITY>
93.57089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium hydrogen {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphono}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002406

> <NAME>
Adenosine triphosphate disodium

> <DRUG_DRUGBANK_ID>
DB00171

> <DRUG_NAME>
ATP

> <CAS_NUMBER>
987-65-5

> <UNII>
5L51B4DR1G

$$$$