446858
  -OEChem-12091916143D

 37 39  0     1  0  0  0  0  0999 V2000
    5.1264    1.4637   -0.1219 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    0.0637    0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -2.4676    1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -3.3654   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    0.7250    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    1.7207   -1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133    0.2673   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855    2.6777    0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -0.0233    0.3116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    0.8844    1.9467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483    1.0424    0.6937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865    0.2116   -1.5943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932    1.0695   -0.7449 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -2.0858   -0.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5110   -2.1819   -0.4888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1849   -0.5851   -0.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0505   -0.9415    0.2121 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3491   -0.4308   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    0.1533   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    0.4317    1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    0.7164    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -0.1033   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1303    0.7573   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -2.6963   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -2.1228   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -0.3402   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -1.1110    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -0.1567   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258   -1.1989   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -3.4278    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -3.3775    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    0.4047    2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634   -0.5406   -2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060    2.2253   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596    0.4799   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0304    1.4784    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136    0.8787   -1.6440 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 34  1  0  0  0  0
  7 35  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 21  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 23  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  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
 19 22  2  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02770

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=NC=C2N(C=NC2=N1)[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-10-12-1-4-8(14-10)13-3-15(4)9-7(17)6(16)5(22-9)2-21-23(18,19)20/h1,3,5-7,9,16-17H,2H2,(H2,11,12,14)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1

> <INCHI_KEY>
UDRQVOJQMHZSIM-PULFBKJNSA-N

> <FORMULA>
C10H14N5O7P

> <MOLECULAR_WEIGHT>
347.2212

> <EXACT_MASS>
347.063084339

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.486969576645016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-5-(2-amino-7H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-4.6323631685101185

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2573549946019495

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2428058668638795

> <JCHEM_PKA_STRONGEST_BASIC>
4.443977957191492

> <JCHEM_POLAR_SURFACE_AREA>
186.07000000000002

> <JCHEM_REFRACTIVITY>
75.3212

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

$$$$