Mrv1533006071510122D          

 30 31  0  0  0  0            999 V2000
   -4.8436   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632   -0.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -0.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4668   -1.2886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -0.8037    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2851   -0.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -0.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -1.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -1.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291   -1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664   -0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -0.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0595   -2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3144   -1.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5444   -2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -2.8561    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -2.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135    0.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -1.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   -1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    0.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    0.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  4 11  2  0  0  0  0
  2 12  1  0  0  0  0
  5 13  1  6  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 16  1  1  0  0  0
 18 20  1  1  0  0  0
 18 21  1  6  0  0  0
 17 22  1  6  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 25  1  1  0  0  0
 24 29  2  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01381

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC(=O)[C@H](C)N[P@](O)(=O)OCC1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25FN3O9P/c1-8(2)28-13(23)9(3)19-30(25,26)27-7-10-12(22)16(4,17)14(29-10)20-6-5-11(21)18-15(20)24/h5-6,8-10,12,14,22H,7H2,1-4H3,(H,18,21,24)(H2,19,25,26)/t9-,10?,12+,14+,16+/m0/s1

> <INCHI_KEY>
IPNWIJCJSQLNQC-YAWKKRDBSA-N

> <FORMULA>
C16H25FN3O9P

> <MOLECULAR_WEIGHT>
453.36

> <EXACT_MASS>
453.131244558

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.9083268901528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy}({[(2S)-1-oxo-1-(propan-2-yloxy)propan-2-yl]amino})phosphinic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-0.752315026000001

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.849597332817446

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4708719982847263

> <JCHEM_PKA_STRONGEST_BASIC>
-3.853595001634271

> <JCHEM_POLAR_SURFACE_AREA>
163.73000000000002

> <JCHEM_REFRACTIVITY>
97.33169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy[(2S)-1-isopropoxy-1-oxopropan-2-yl]aminophosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01381

> <NAME>
GS-56650

$$$$