Mrv1652306031608172D          

 33 35  0  0  0  0            999 V2000
    2.7007   -7.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -7.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -6.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297   -5.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738   -4.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -6.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -6.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -6.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933   -5.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412   -5.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002   -5.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0581   -7.6895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808   -4.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -5.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962   -6.7334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -6.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9876   -5.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6523   -4.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -4.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4152   -6.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -4.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
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 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044485

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(N=C(O)OCC1=CC=CC=C1)C(=O)OCCOCN1C=NC2=C1NC(=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)

> <INCHI_KEY>
ZQSUAJRZJTUOEA-UHFFFAOYSA-N

> <FORMULA>
C21H26N6O6

> <MOLECULAR_WEIGHT>
458.475

> <EXACT_MASS>
458.191382581

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.905031006491924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)methoxy]ethyl 2-{[(benzyloxy)(hydroxy)methylidene]amino}-3-methylbutanoate

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
2.7565681234381247

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.0195448670981

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.021699134638257

> <JCHEM_PKA_STRONGEST_BASIC>
2.961734980997299

> <JCHEM_POLAR_SURFACE_AREA>
163.64

> <JCHEM_REFRACTIVITY>
128.1192

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-hydroxy-2-imino-3H-purin-9-yl)methoxy]ethyl 2-{[(benzyloxy)(hydroxy)methylidene]amino}-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]ethyl N-[(benzyloxy)carbonyl]-L-valinate

> <CAS>
124832-31-1

$$$$