Mrv1652310211603042D          

 29 32  0  0  1  0            999 V2000
   -5.5184   -1.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338   -1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -1.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -2.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -2.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -3.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.8825   -0.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -2.1741    0.0000 F   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 14 11  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  1  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 15 28  1  6  0  0  0
 15 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12896

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C2N=CN([C@@H]3O[C@@H]4CO[P@@](=O)(OC(C)C)O[C@H]4[C@@]3(C)F)C2=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23FN5O6P/c1-5-24-13-10-12(20-15(18)21-13)22(7-19-10)14-16(4,17)11-9(26-14)6-25-29(23,28-11)27-8(2)3/h7-9,11,14H,5-6H2,1-4H3,(H2,18,20,21)/t9-,11-,14-,16-,29+/m1/s1

> <INCHI_KEY>
PVRFQJIRERYGTQ-DSQUMVBZSA-N

> <FORMULA>
C16H23FN5O6P

> <MOLECULAR_WEIGHT>
431.361

> <EXACT_MASS>
431.136998642

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.952682175315985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxy-9H-purin-9-yl)-7-fluoro-7-methyl-2-(propan-2-yloxy)-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.8829427436666664

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.213527530733003

> <JCHEM_PKA_STRONGEST_BASIC>
3.433595941275727

> <JCHEM_POLAR_SURFACE_AREA>
132.84000000000003

> <JCHEM_REFRACTIVITY>
98.04310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-isopropoxy-7-methyl-tetrahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12896

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PSI-352938

$$$$