Mrv1652306031606372D          

 27 28  0  0  0  0            999 V2000
    0.0801   -8.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159   -2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -4.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -4.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -7.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -6.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -8.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -5.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -8.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051   -7.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -9.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -8.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850   -8.4824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -7.9678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -7.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -8.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -7.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -9.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -2.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -9.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -5.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 16  6  2  0  0  0  0
 16 12  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  4  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  2  0  0  0  0
 23 10  2  0  0  0  0
 24 14  1  0  0  0  0
 25  4  1  0  0  0  0
 25  9  1  0  0  0  0
 26  5  1  0  0  0  0
 26 10  1  0  0  0  0
 27  7  1  0  0  0  0
 27 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043120

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCC(COC(C)=O)OCN1C=NC2=C1N=C(N=C(C)O)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O7/c1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23/h6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24)

> <INCHI_KEY>
PEZKHGVZZSQDPY-UHFFFAOYSA-N

> <FORMULA>
C15H19N5O7

> <MOLECULAR_WEIGHT>
381.345

> <EXACT_MASS>
381.128447972

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.664601525159796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[9-({[1,3-bis(acetyloxy)propan-2-yl]oxy}methyl)-6-hydroxy-9H-purin-2-yl]ethanimidic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.4869163283333337

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.395462616893349

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.789734712978766

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2967480105431849

> <JCHEM_POLAR_SURFACE_AREA>
158.24999999999994

> <JCHEM_REFRACTIVITY>
90.75139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[9-({[1,3-bis(acetyloxy)propan-2-yl]oxy}methyl)-6-hydroxypurin-2-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Acetamide, N-[9-[[2-(acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]-

> <CAS>
86357-14-4

$$$$