
  Mrv0541 02231219542D          

 38 42  0  0  1  0            999 V2000
   28.1421  -16.6658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.0926  -20.9871    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.9204  -23.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8589  -22.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8558  -24.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7854  -16.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3462  -21.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8390  -20.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3075  -21.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4792  -20.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8777  -20.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0930  -17.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0976  -15.9913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1479  -24.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1479  -26.1771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6527  -24.6881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9383  -25.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6527  -27.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8785  -17.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8814  -16.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6583  -17.3281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.6628  -16.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9118  -18.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6104  -16.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7185  -18.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1906  -22.9865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.1892  -23.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.4064  -22.7302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.4041  -24.0651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.9721  -19.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1529  -21.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7788  -19.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3672  -25.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6294  -25.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3672  -25.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0323  -20.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6527  -26.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9383  -25.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
 26  4  1  1  0  0  0
 27  5  1  1  0  0  0
  6 24  2  0  0  0  0
  7 31  1  0  0  0  0
  8 36  1  0  0  0  0
 10 36  2  0  0  0  0
 12 19  1  0  0  0  0
 12 24  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  1  0  0  0  0
 29 14  1  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 34  2  0  0  0  0
 15 35  1  0  0  0  0
 16 33  1  0  0  0  0
 16 38  2  0  0  0  0
 17 37  2  0  0  0  0
 17 38  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000655

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCC[C@@H]2SCC3NC(=O)NC23)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9?,10-,11+,13?,15-,16-,19-/m1/s1

> <INCHI_KEY>
UTQCSTJVMLODHM-CFYKWCKVSA-N

> <FORMULA>
C20H28N7O9PS

> <MOLECULAR_WEIGHT>
573.517

> <EXACT_MASS>
573.140682731

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.923433269903185

> <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)-3,4-dihydroxyoxolan-2-yl]methoxy}({5-[(4S)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoyl}oxy)phosphinic acid

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-4.116413751955203

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.413157781220377

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8302692044640101

> <JCHEM_PKA_STRONGEST_BASIC>
4.988470655480461

> <JCHEM_POLAR_SURFACE_AREA>
233.27

> <JCHEM_REFRACTIVITY>
130.62719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({5-[(4S)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanoyl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
