Mrv0541 03111516192D          

 40 43  0  0  0  0            999 V2000
    7.4450    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1910    5.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2250    2.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9200    5.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    2.0650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1429    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290    1.2370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3000    2.0650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8580    1.2370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290    2.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9200    4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1990    6.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5540    2.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7150    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750    4.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    5.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1990    4.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    5.6380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    4.5599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9890    1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    1.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969    6.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    3.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0620    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0119    1.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090    3.3830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3680    1.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    3.3830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8320    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8840    3.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    2.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    2.5620    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    2.5620    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 13 21  1  1  0  0  0
  8 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  5  8  1  0  0  0  0
  3  5  1  0  0  0  0
 11 21  1  0  0  0  0
  4 11  2  0  0  0  0
 20 12  1  0  0  0  0
 12  4  1  0  0  0  0
 16 20  1  0  0  0  0
 10 14  1  1  0  0  0
 38 40  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 15  1  0  0  0  0
 36 10  1  0  0  0  0
 36 15  1  0  0  0  0
 35 13  1  0  0  0  0
 35  3  1  0  0  0  0
 34 39  1  0  0  0  0
 11 19  1  0  0  0  0
 19 16  2  0  0  0  0
 18  4  1  0  0  0  0
  3  1  1  1  0  0  0
  1 34  1  0  0  0  0
 21  2  1  0  0  0  0
  2 18  2  0  0  0  0
 33 40  1  0  0  0  0
 31 39  1  0  0  0  0
  8 25  1  6  0  0  0
  7 24  1  6  0  0  0
  9 26  1  1  0  0  0
  6 23  1  1  0  0  0
  5 22  1  6  0  0  0
 29 14  1  0  0  0  0
 32 40  2  0  0  0  0
 30 39  2  0  0  0  0
 27 12  2  0  0  0  0
 28 14  2  0  0  0  0
 17 16  1  0  0  0  0
M  CHG  3  29  -1  31  -1  33  -1
M  END
> <DATABASE_ID>
CHEM042240

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)C([O-])=O)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/p-3/t3-,5-,6+,7+,8-,9+,10+,13-,15?/m1/s1

> <INCHI_KEY>
DNBSDUDYNPJVCN-MVUGPJFESA-K

> <FORMULA>
C16H20N5O17P2

> <MOLECULAR_WEIGHT>
616.303

> <EXACT_MASS>
616.03458894

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.780088940688586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S)-6-{[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-5.225831271505365

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.778801814692081

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8972102821807342

> <JCHEM_PKA_STRONGEST_BASIC>
1.298401576473411

> <JCHEM_POLAR_SURFACE_AREA>
352.99

> <JCHEM_REFRACTIVITY>
126.97239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gdp-D-mannuronate

> <JCHEM_VEBER_RULE>
0

> <NAME>
GDP-mannuronate

$$$$