Mrv0541 02241218322D          

 29 31  0  0  0  0            999 V2000
    1.1542   -2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -1.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    0.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    0.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    0.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    1.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -1.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    1.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397    0.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    1.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    0.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032457

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)NC(C(CC1=C(C)N=C2N1C(=O)C1=C(N=CN1)N2C)OO)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N6O7/c1-7-8(5-9(29-26)10(14(24)27-3)20-16(25)28-4)22-13(23)11-12(18-6-17-11)21(2)15(22)19-7/h6,9-10,26H,5H2,1-4H3,(H,17,18)(H,20,25)

> <INCHI_KEY>
FRYWGCQTDZARGT-UHFFFAOYSA-N

> <FORMULA>
C16H20N6O7

> <MOLECULAR_WEIGHT>
408.366

> <EXACT_MASS>
408.139347024

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.63747844947085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-{4,6-dimethyl-9-oxo-1H,4H,9H-imidazo[1,2-a]purin-7-yl}-3-hydroperoxy-2-[(methoxycarbonyl)amino]butanoate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-0.8705747046666664

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.683031010761006

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.36707905293475

> <JCHEM_PKA_STRONGEST_BASIC>
0.5140683871420204

> <JCHEM_POLAR_SURFACE_AREA>
160.89999999999998

> <JCHEM_REFRACTIVITY>
95.6845

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purin-7-yl}-3-hydroperoxy-2-[(methoxycarbonyl)amino]butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Wybutoxine

> <CAS>
36238-44-5

$$$$