444148
  -OEChem-12131919443D

 44 46  0     1  0  0  0  0  0999 V2000
    4.7299    0.1543   -0.6645 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.5024   -2.4018    0.1466 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.4893    1.0852   -0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    3.8114   -0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    3.7320    1.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    0.9182   -0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -1.0903    0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    1.1418    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377   -0.2324   -1.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556   -2.9733    0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -3.2139   -0.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -2.0547   -0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    0.2439    0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    0.5789   -0.8556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -1.7231    1.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938   -1.1780   -0.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237    0.6991   -1.6110 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -3.2816    1.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    2.5750    0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5189    2.4987    1.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8849    1.4328   -0.4147 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3379    2.0167    0.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6341    1.3340    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -0.0833   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -0.7863    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251   -1.2787    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -1.9002    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -0.0248   -0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    2.4968    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    1.7552    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    1.7280   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    2.8372   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    0.4532    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    2.0197    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804    3.7831   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    3.5979    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.7976    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    1.4701   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7842    1.5833   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761    0.3682   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    1.9202   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -2.8929    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -3.5663    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -2.8794   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  2 18  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 23  1  0  0  0  0
  8 41  1  0  0  0  0
 10 27  2  0  0  0  0
 11 44  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 24  1  0  0  0  0
 14 28  1  0  0  0  0
 14 38  1  0  0  0  0
 15 25  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  2  0  0  0  0
 17 28  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  2  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02623

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)N([H])[H])[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6O10P2/c11-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(12,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H3,12,20,21)(H3,11,14,15,19)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
ZGPDMUBRWRJAQQ-UUOKFMHZSA-N

> <FORMULA>
C10H16N6O10P2

> <MOLECULAR_WEIGHT>
442.2158

> <EXACT_MASS>
442.040313786

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.69204593464576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-3.681180816536002

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1685524294372724

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.2663622413553754

> <JCHEM_PKA_STRONGEST_BASIC>
2.811670521405128

> <JCHEM_POLAR_SURFACE_AREA>
254.07000000000005

> <JCHEM_REFRACTIVITY>
87.46889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-({[3-(4-{3-[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamoyl}oxy)propyl N-[3-(4-{3-[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$