657026
  -OEChem-01132009003D

 50 51  0     1  0  0  0  0  0999 V2000
    6.5937    1.8045    0.8222 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    2.2954   -0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321   -0.1369   -0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207    1.6850    1.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    1.1679   -2.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    1.4176    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -2.9658    0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858    3.1516    1.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -4.3115    1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    0.3623    0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8823    2.4500   -0.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988    2.6525    1.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -0.4444   -1.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.6798   -1.1038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -2.4220    0.1092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -3.6469    0.9153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066    0.0316   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    1.0152   -0.4814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5460    1.1425   -0.4719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8818   -1.5591   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -1.6944   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.1627   -1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -0.4821   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656    2.1208    0.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0670    0.3861   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -2.8058    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912    2.2056    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -3.5182    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646    0.6158   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.5345   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -0.8358   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    0.6866    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873    1.4893   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -1.4477   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    0.0256   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    3.1198    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -0.0702    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.3558   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -2.2572    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0412    1.2456    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9794    2.5296   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    2.2006   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -4.4374    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939   -0.3423   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    1.1272   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -0.4414    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9670    2.3137    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9576    3.1874    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2945    0.3149    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    2.8248   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 42  1  0  0  0  0
  3 19  1  0  0  0  0
  3 46  1  0  0  0  0
  4 24  1  0  0  0  0
  4 47  1  0  0  0  0
  5 22  2  0  0  0  0
  6 29  1  0  0  0  0
  7 26  2  0  0  0  0
  8 27  1  0  0  0  0
  8 48  1  0  0  0  0
  9 28  2  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 15 39  1  0  0  0  0
 16 26  1  0  0  0  0
 16 28  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 21 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  0  0  0  0
 25 29  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03973

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C2=C(N(CCCOP(O)(O)=O)C(=O)N2C[C@@H](O)[C@@H](O)[C@H](O)CO)C(=O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7-,9-/m1/s1

> <INCHI_KEY>
KPHFGOGGKPGLTM-ZXFLCMHBSA-N

> <FORMULA>
C13H21N4O11P

> <MOLECULAR_WEIGHT>
440.2998

> <EXACT_MASS>
440.094444046

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0747979923527478

> <JCHEM_AVERAGE_POLARIZABILITY>
38.89177622377725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{2,6,8-trioxo-9-[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}propoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.431655946666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.690591822133382

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7637754761108921

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.43

> <JCHEM_REFRACTIVITY>
101.63239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

$$$$