Mrv1652306031608222D          

 21 22  0  0  0  0            999 V2000
    4.4124   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -2.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -3.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -1.4970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565   -1.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -2.6172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -0.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -3.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536   -3.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -2.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
 17  2  1  0  0  0  0
 18  6  2  0  0  0  0
 19 10  1  0  0  0  0
 20  3  1  0  0  0  0
 20  6  1  0  0  0  0
 21  5  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044558

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCC(CO)OCN1C=NC2=C1NC(=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O5/c1-6(18)20-3-7(2-17)21-5-16-4-13-8-9(16)14-11(12)15-10(8)19/h4,7,17H,2-3,5H2,1H3,(H3,12,14,15,19)

> <INCHI_KEY>
YKLKCCHLLFMWQE-UHFFFAOYSA-N

> <FORMULA>
C11H15N5O5

> <MOLECULAR_WEIGHT>
297.271

> <EXACT_MASS>
297.107318603

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.324831913803827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <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 acetate

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-1.0424288373333332

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.069871500377445

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0311462471901205

> <JCHEM_PKA_STRONGEST_BASIC>
3.005737684132902

> <JCHEM_POLAR_SURFACE_AREA>
142.05

> <JCHEM_REFRACTIVITY>
80.7619

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-[(6-hydroxy-2-imino-3H-purin-9-yl)methoxy]propyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]-3-hydroxypropyl acetate

> <CAS>
88110-89-8

$$$$