Mrv1572004221605332D          

 28 28  0  0  1  0            999 V2000
    4.8188    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    0.1333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9171   -0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    0.9583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    1.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -1.2712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200    0.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790    0.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -0.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    1.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761   -0.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754   -1.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    0.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8224    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   -0.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
  9 15  1  6  0  0  0
 16 14  2  0  0  0  0
 17  5  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  2  0  0  0  0
 19 14  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 21  3  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 24  4  1  0  0  0  0
 24 13  1  0  0  0  0
 25  6  1  0  0  0  0
 25  8  1  0  0  0  0
 27  8  1  0  0  0  0
  9 28  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM019249

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H]C(CO)(COC(=O)[C@@]([H])(N)C(C)C)OCN1C=NC2=C1NC(=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N6O5.ClH/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22;/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22);1H/t8?,9-;/m0./s1

> <INCHI_KEY>
ZORWARFPXPVJLW-MTFPJWTKSA-N

> <FORMULA>
C14H23ClN6O5

> <MOLECULAR_WEIGHT>
390.83

> <EXACT_MASS>
390.1418456

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.375290899609574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-[(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)methoxy]propyl (2S)-2-amino-3-methylbutanoate hydrochloride

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-2.065879377991562

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.069872536328575

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.015908204244323

> <JCHEM_PKA_STRONGEST_BASIC>
7.493187190123692

> <JCHEM_POLAR_SURFACE_AREA>
168.07

> <JCHEM_REFRACTIVITY>
97.61109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valganciclovir hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Valganciclovir hydrochloride

> <CAS>
175865-59-5

$$$$