Mrv1652312081619472D          

 19 19  0  0  0  0            999 V2000
   -1.0944   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    0.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889    1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    1.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368    2.2341    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1299    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    1.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -0.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -1.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -3.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -1.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    2.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  CHG  2   6  -1  19   1
M  END
> <DATABASE_ID>
DBSALT001449

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].NC1=NC2=C(N=CN2CCC(CO)CO)C(=O)[N-]1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O3.Na/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17;/h5-6,16-17H,1-4H2,(H3,11,13,14,18);/q;+1/p-1

> <INCHI_KEY>
NMQFQBOIHUIALG-UHFFFAOYSA-M

> <FORMULA>
C10H14N5NaO3

> <MOLECULAR_WEIGHT>
275.244

> <EXACT_MASS>
275.09943361

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.87718636130089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6-oxo-6,9-dihydro-1H-purin-1-ide

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-2.0655196540000005

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.0955789983724

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.170016973993208

> <JCHEM_PKA_STRONGEST_BASIC>
0.6982388353580714

> <JCHEM_POLAR_SURFACE_AREA>
122.96

> <JCHEM_REFRACTIVITY>
64.2253

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6-oxo-1H-purin-1-ide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001449

> <NAME>
Penciclovir sodium

> <DRUG_DRUGBANK_ID>
DB00299

> <DRUG_NAME>
Penciclovir

> <CAS_NUMBER>
97845-62-0

> <UNII>
P06226385L

$$$$