19235
  -OEChem-11061916333D

 56 58  0     1  0  0  0  0  0999 V2000
    0.8522   -3.3982    0.7003 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.7784   -1.3421    1.5486 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0139   -1.6200   -0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457   -1.8279   -2.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    0.8507   -2.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -3.1545    0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    0.1945   -1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    0.0343    0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    3.3848   -1.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    0.9415   -0.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    3.8423   -1.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -1.8965    0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743    2.0317    0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -3.9476   -0.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -4.2543    1.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -2.3775    1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834   -1.2082    3.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    3.2418    3.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.6369    0.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049    2.6330    1.8233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -1.4181   -2.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8329   -0.0296   -1.7927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4010   -2.2693   -1.1809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4485   -0.3061   -0.4318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9020   -2.3547   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    2.5035   -1.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2186    1.0810   -1.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2672    2.5981   -1.5862 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2234    0.0350   -0.6484 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3777    1.4770   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130    1.7798    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    0.4257    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    1.2480    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    2.4649    2.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -1.4943   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    0.3893   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -3.2772   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439   -0.3141   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -2.8215   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -1.3687   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    2.8269    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    0.8977   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    2.5535   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -0.9471   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576   -2.7351   -3.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    1.6898   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    1.5042   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    1.6032    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -0.4585    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320    3.1306   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589    0.0291   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    3.4609    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    1.0508    2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    3.8698   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -3.3856   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -3.2488    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 45  1  0  0  0  0
  5 22  1  0  0  0  0
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  6 25  1  0  0  0  0
  7 29  1  0  0  0  0
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  8 29  1  0  0  0  0
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  9 50  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01713

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1

> <INCHI_KEY>
DQQDLYVHOTZLOR-OCIMBMBZSA-N

> <FORMULA>
C14H22N2O16P2

> <MOLECULAR_WEIGHT>
536.2758

> <EXACT_MASS>
536.04445569

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.11910775999535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-4.366273136666667

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1763571365257834

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326523511854144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5266115168831855

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
100.49330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$