
  Mrv0541 02231219502D          

 55 57  0  0  1  0            999 V2000
   28.3125  -10.0107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0353   -9.6794    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6097  -10.7021    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0310  -10.5553    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.5185  -12.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4822  -10.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4247  -11.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9413  -11.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5884   -9.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4231   -9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2779  -10.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6474  -10.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7842  -10.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0934  -11.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0435  -11.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1259  -10.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3679   -9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6941  -11.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5421   -9.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3849   -9.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1505  -11.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4772  -13.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4772  -14.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820  -13.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2675  -14.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820  -15.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3801  -10.9352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2228  -10.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7357  -11.0765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2497  -11.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5199  -11.3329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7334  -12.4115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1882  -10.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6965  -13.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9586  -13.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6965  -14.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2055  -10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9586  -11.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4524  -10.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820  -14.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5424   -9.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8686  -11.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2675  -13.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6269  -10.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0483  -10.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8014  -10.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4697  -10.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8911  -10.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6442  -10.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0656  -10.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7339   -9.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1553   -9.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4870  -10.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9084  -10.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5767   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 39  1  0  0  0  0
 15 38  1  0  0  0  0
 19 44  2  0  0  0  0
 20 47  2  0  0  0  0
 21 50  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  1  0  0  0  0
 24 43  2  0  0  0  0
 25 40  2  0  0  0  0
 25 43  1  0  0  0  0
 26 40  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  2  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 53  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000540

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b7-6+/t16-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
OINXHIBNZUUIMR-DOSZRKKKSA-N

> <FORMULA>
C27H44N7O17P3S

> <MOLECULAR_WEIGHT>
863.661

> <EXACT_MASS>
863.172723243

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
77.18606934383052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-hex-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-4.709812204966354

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
191.7312000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-hex-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
