192785
  -OEChem-12041917233D

 38 39  0     1  0  0  0  0  0999 V2000
    3.7511   -1.4356   -0.0815 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    1.1357   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    4.0038   -0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    3.0997    1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -0.1958   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996    1.3541   -0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -2.1350    1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780   -0.7048    0.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -2.3519   -1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    0.2960   -0.2938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618   -0.8766   -0.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672   -3.1483    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    2.8176    0.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4199    2.1624    0.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5403    1.7830   -0.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7883    1.4865   -0.4908 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3249    0.7164    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035   -0.8992   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799    0.3090   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -2.0616    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -2.0008    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -3.3546    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    3.0892    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    1.4337    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    2.2402   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    2.1669   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036    0.1776    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    1.1901    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    3.7676   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    2.6199    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -0.8860   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -3.2371    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -4.0891   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -3.7584    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -4.0510    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -3.1204    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884   -2.9670    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -1.2428    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 21  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  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 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01995

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1

> <INCHI_KEY>
NJQONZSFUKNYOY-JXOAFFINSA-N

> <FORMULA>
C10H16N3O8P

> <MOLECULAR_WEIGHT>
337.2231

> <EXACT_MASS>
337.067501015

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.03626696897483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.492400406146867

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.257051395022012

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1551705661763756

> <JCHEM_PKA_STRONGEST_BASIC>
4.298227421778581

> <JCHEM_POLAR_SURFACE_AREA>
175.14

> <JCHEM_REFRACTIVITY>
69.7748

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$