
  Mrv0541 02231219532D          

 27 29  0  0  1  0            999 V2000
   11.1631   -6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899   -8.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7880   -8.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3431   -6.3772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5189   -9.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5585   -6.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0735   -6.7897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8044   -9.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189   -8.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5585   -7.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8044  -10.5588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899   -9.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044   -8.0841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036   -9.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036   -8.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9451   -5.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589   -7.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5549   -7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3824   -6.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8706   -5.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9597   -5.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6481   -6.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3431   -7.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2892   -6.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4687   -6.8721    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6242   -6.0323    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   14.5165   -6.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  6  0  0  0
  7 10  1  0  0  0  0
  7 17  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  1  1  0  0  0
 10 23  1  0  0  0  0
 18 25  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001423

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
XCADVMZZFPIERR-KQYNXXCUSA-N

> <FORMULA>
C10H14N5O10PSe

> <MOLECULAR_WEIGHT>
474.18

> <EXACT_MASS>
474.964350033

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
35.396805779731466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]selenonic acid

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-5.560927085982888

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.52365630574074

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6261650061360449

> <JCHEM_PKA_STRONGEST_BASIC>
4.988627858325667

> <JCHEM_POLAR_SURFACE_AREA>
229.43999999999994

> <JCHEM_REFRACTIVITY>
91.41940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenylylselenate

> <JCHEM_VEBER_RULE>
0

$$$$
