Mrv0541 02241201182D          

 31 33  0  0  1  0            999 V2000
   10.1907   -8.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174  -10.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156  -11.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707   -8.7767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5465  -11.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -9.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5861   -8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8320  -12.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465  -10.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861   -9.8566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8320  -12.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174  -11.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320  -10.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312  -11.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312  -10.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3865   -9.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5825  -10.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4102   -8.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056   -8.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8983   -8.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9875   -7.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6758   -9.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707   -9.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   -7.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3170   -9.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4964   -9.2717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6519   -8.4319    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    8.5056   -7.1797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128   -6.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395   -6.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -7.6118    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  7  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 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7 24  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
 17 26  1  0  0  0  0
 18 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 27  2  0  0  0  0
 21 27  2  0  0  0  0
 22 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000929

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O13P2Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
AZRLZPIFEZUZLW-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O13P2Se

> <MOLECULAR_WEIGHT>
554.16

> <EXACT_MASS>
554.930680443

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
39.85743348044346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-7.021996885168948

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.6460135940880396

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7974389417376075

> <JCHEM_PKA_STRONGEST_BASIC>
4.93773335447714

> <JCHEM_POLAR_SURFACE_AREA>
275.9699999999999

> <JCHEM_REFRACTIVITY>
102.2923

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-phosphoadenylylselenate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20080

> <GENERIC_NAME>
3'-Phosphoadenylylselenate

$$$$