Mrv1652306031606352D          

 30 31  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
    0.5573   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -3.5507    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
    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
    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
    2.7007   -5.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573   -3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    5.5586   -5.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  7  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
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 18  3  1  0  0  0  0
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 29  7  1  0  0  0  0
 29 15  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043081

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N6O6/c1-10(2)11(21-17(27)30-18(3,4)5)15(26)29-7-6-28-9-24-8-20-12-13(24)22-16(19)23-14(12)25/h8,10-11H,6-7,9H2,1-5H3,(H,21,27)(H3,19,22,23,25)

> <INCHI_KEY>
FGLBYLSLCQBNHV-UHFFFAOYSA-N

> <FORMULA>
C18H28N6O6

> <MOLECULAR_WEIGHT>
424.458

> <EXACT_MASS>
424.207032646

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.356977764172825

> <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-{[(tert-butoxy)(hydroxy)methylidene]amino}-3-methylbutanoate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
2.0849062286595657

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.020405598429628

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.098422278818323

> <JCHEM_PKA_STRONGEST_BASIC>
2.969167432523314

> <JCHEM_POLAR_SURFACE_AREA>
163.64

> <JCHEM_REFRACTIVITY>
117.3122

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
L-Valine, N-[(1,1-dimethylethoxy)carbonyl]-, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester

> <CAS>
502421-44-5

$$$$