5288807
  -OEChem-12271908593D

 53 55  0     1  0  0  0  0  0999 V2000
   -0.2296   -3.3410    0.4088 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.2513   -1.9472   -0.3444 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.5162   -0.1659   -2.5784 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -0.0061    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    2.0467   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199    0.3961    0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -2.7065    0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    3.0782    1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -2.0648    0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -3.8482    1.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -4.3926   -0.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -0.6106   -1.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -3.1378   -1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -1.9578    0.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372    1.2191   -2.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -1.2106   -3.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -0.0840   -2.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900    1.6802    0.0443 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.6252    3.2417   -0.3817 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.1719    0.4109    1.7502 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.2410    2.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -0.6267    3.3276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    1.2219    0.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2110    0.9167   -0.8775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1519   -0.1701   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2681   -0.9624    0.5501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7978    2.9663   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -2.0416   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    1.3946    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    2.3289    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    4.5264   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    2.2118    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    0.3935    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    1.9691    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    0.5340   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890   -0.7550   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -1.4007    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039    3.7590   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    2.9244   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.6107   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -2.7787   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    1.7472   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7740   -0.3385    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    5.0574   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    4.4241   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    5.1472    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    2.7884    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -1.2906    3.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -0.6868    3.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -4.3826    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -3.3208   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    1.7478   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -1.1925   -4.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 42  1  0  0  0  0
  6 25  1  0  0  0  0
  6 43  1  0  0  0  0
  7 28  1  0  0  0  0
  8 32  1  0  0  0  0
  8 47  1  0  0  0  0
 10 50  1  0  0  0  0
 13 51  1  0  0  0  0
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 31 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03358

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(CN2C)[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/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
BUJQMJUTTBGELS-KQYNXXCUSA-N

> <FORMULA>
C11H20N5O14P3

> <MOLECULAR_WEIGHT>
539.2229

> <EXACT_MASS>
539.021959909

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4215910538633105

> <JCHEM_AVERAGE_POLARIZABILITY>
42.778833153780724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-6,7,8,9-tetrahydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <JCHEM_LOGP>
-3.775128894949475

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5256694457889566

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8946899316361896

> <JCHEM_PKA_STRONGEST_BASIC>
5.015198143486672

> <JCHEM_POLAR_SURFACE_AREA>
283.46999999999997

> <JCHEM_REFRACTIVITY>
111.80679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$