Mrv1572004091622182D          

 52 51  0  0  0  0            999 V2000
    0.7353   -0.1165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -0.1165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -0.1345    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -0.1524    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -1.6948    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.0940   -1.7306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.5559   -1.7306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2417   -1.7306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.2367    0.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -0.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -0.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -0.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3802    0.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155   -1.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732   -1.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -0.9415    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7353    0.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787   -0.9415    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8787    0.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -0.9415    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3672    0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -0.9953    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5466    0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143   -0.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297   -1.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5323   -0.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670    1.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149    0.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8329    0.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    0.4752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2497    0.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9670    1.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9003    0.1345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6492   -0.6008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5732    0.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8242   -0.6008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8020    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323    0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0438    0.0448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6987    0.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9318   -0.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8329    1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7748   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917    0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5323   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676    1.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8329    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2497    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5503    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  2  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  2  0  0  0  0
  9 35  1  0  0  0  0
  9 37  1  0  0  0  0
 13 39  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 46  1  0  0  0  0
 36 16  1  6  0  0  0
 38 17  1  6  0  0  0
 26 40  2  0  0  0  0
 43 27  1  1  0  0  0
 28 47  2  0  0  0  0
 29 48  2  0  0  0  0
 35 30  1  1  0  0  0
 30 40  1  0  0  0  0
 30 44  1  0  0  0  0
 41 31  1  6  0  0  0
 31 47  1  0  0  0  0
 31 50  1  0  0  0  0
 32 40  1  0  0  0  0
 32 48  1  0  0  0  0
 33 47  1  0  0  0  0
 33 51  2  0  0  0  0
 34 51  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 41 45  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  6  0  0  0
 43 45  1  0  0  0  0
 44 49  2  0  0  0  0
 48 49  1  0  0  0  0
 50 52  2  0  0  0  0
 51 52  1  0  0  0  0
M  CHG  8   5   1   6   1   7   1   8   1  18  -1  20  -1  22  -1  24  -1
M  END
> <DATABASE_ID>
DBSALT000847

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[Na+].[Na+].NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N5O21P4.4Na/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29;;;;/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29);;;;/q;4*+1/p-4/t8-,9+,10+,13+,14+,15+,16+;;;;/m0..../s1

> <INCHI_KEY>
PASYJVRFGUDDEW-WMUGRWSXSA-J

> <FORMULA>
C18H23N5Na4O21P4

> <MOLECULAR_WEIGHT>
861.25

> <EXACT_MASS>
860.94267789

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.23187277565925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasodium [(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [({[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}phosphinato)oxy]phosphonate

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
-5.363776546378288

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.744608776531281

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7570216770709255

> <JCHEM_PKA_STRONGEST_BASIC>
0.1270637883904987

> <JCHEM_POLAR_SURFACE_AREA>
393.92

> <JCHEM_REFRACTIVITY>
140.82549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium [(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [({[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxyphosphinato]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000847

> <NAME>
Denufosol tetrasodium

> <DRUG_DRUGBANK_ID>
DB04983

> <DRUG_NAME>
Denufosol

> <CAS_NUMBER>
318250-11-2

> <UNII>
82M942WZ4A

$$$$