Mrv1652307202023102D          

 27 29  0  0  0  0            999 V2000
 9998.7021 9998.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4921 9998.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.9997 9999.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7157 9999.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4296 9999.8850    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1518 9999.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.016910000.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.842310000.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8658 9999.8992    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
10004.280510000.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.455110000.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.5838 9999.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6147 9999.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2022 9998.6962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0272 9998.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.2821 9999.4808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.571110000.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1215 9999.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8666 9999.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4187 9998.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2256 9998.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4806 9999.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.928510000.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2342 9999.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.148110000.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.341110000.8812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9487 9999.4766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14  1  1  1  0  0  0
 15  2  1  1  0  0  0
 16  3  1  6  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 17  1  0  0  0  0
 25 26  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 22 24  1  0  0  0  0
 27 24  1  6  0  0  0
 27 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004112

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O

> <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>
13

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.23383224852584

> <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>
-6.293544093998542

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6137240666259816

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5146613755882674

> <JCHEM_PKA_STRONGEST_BASIC>
3.9432122525959423

> <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

> <BMDB_ID>
BMDB0004112

> <GENERIC_NAME>
Adenylylselenate

> <SYNONYMS>
Adenosine-5'-phosphoselenate; Adenylylselenic acid

$$$$