Mrv1652307092018372D          

 27 29  0  0  1  0            999 V2000
 9998.7501 9998.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5401 9998.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0475 9999.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7612 9999.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4749 9999.9095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1989 9999.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.064410000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.889510000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9126 9999.9217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10004.325110000.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.500110000.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6263 9999.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6616 9999.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2491 9998.7205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0741 9998.7205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3290 9999.5051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.4939 9998.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.167710000.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.962810000.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1606 9999.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5306 9999.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.592810000.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9262 9999.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2962 9998.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.356510000.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2753 9999.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0002 9999.5104    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
 17 24  2  0  0  0  0
 17 23  1  0  0  0  0
 18 26  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000222

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O10PS/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>
IRLPACMLTUPBCL-KQYNXXCUSA-N

> <FORMULA>
C10H14N5O10PS

> <MOLECULAR_WEIGHT>
427.284

> <EXACT_MASS>
427.019898895

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.06803193134003

> <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]sulfonic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-5.56531027203623

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6138084060306217

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3443566047904136

> <JCHEM_PKA_STRONGEST_BASIC>
3.9432165992164756

> <JCHEM_POLAR_SURFACE_AREA>
229.43999999999994

> <JCHEM_REFRACTIVITY>
84.06029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine phosphosulfate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01003

> <GENERIC_NAME>
Adenosine phosphosulfate

$$$$