6083
  -OEChem-02242112103D

 37 39  0     1  0  0  0  0  0999 V2000
    4.4798    1.6292    0.0623 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.7489    1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -2.8912   -1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -3.7185    0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    0.4657    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.2634   -1.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    0.7934   -0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    2.6141    1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.0675    0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    2.0201   -0.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -1.1090    0.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    0.4999    0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    2.7958   -0.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -1.9392   -0.8354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5341   -2.5673   -0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1975   -1.2041    0.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1325   -1.4814    0.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0125   -0.5046   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.0704    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    1.2116   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    1.2319   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    1.5024   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533   -0.7255    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -1.2418   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -2.8804   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -1.8615    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894   -1.8970    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.0070   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -1.0358   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -3.5351   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174   -4.0681    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468    1.4979   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836   -1.5038    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036    3.5455   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519    2.9671   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    3.0463   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    1.2765   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00131

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UDMBCSSLTHHNCD-KQYNXXCUSA-N/SDF?record_type=3d

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
UDMBCSSLTHHNCD-KQYNXXCUSA-N

> <FORMULA>
C10H14N5O7P

> <MOLECULAR_WEIGHT>
347.2212

> <EXACT_MASS>
347.063084339

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.910722405395493

> <JCHEM_AVERAGE_POLARIZABILITY>
29.957102512672282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <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}phosphonic acid

> <JCHEM_LOGP>
-4.746465438290314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.270402045318538

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2261608372611912

> <JCHEM_PKA_STRONGEST_BASIC>
3.9197222692283256

> <JCHEM_POLAR_SURFACE_AREA>
186.07000000000002

> <JCHEM_REFRACTIVITY>
74.06850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$