
  Mrv0541 02231219042D          

 56 58  0  0  1  0            999 V2000
    0.4451    3.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    1.6619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9964    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    0.8861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5758    2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    2.6705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    4.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882    0.8861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3389    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    1.6742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7191    4.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    3.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    5.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.3022    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    1.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    0.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632    1.3679    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632   -0.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754    2.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921    1.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -2.0580    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713   -3.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880   -2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -0.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -2.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -1.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070   -2.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654   -2.0417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759   -0.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8197   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448   -2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -0.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 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
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000344

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21?,25-/m1/s1

> <INCHI_KEY>
SYKWLIJQEHRDNH-KRPIADGTSA-N

> <FORMULA>
C26H42N7O19P3S

> <MOLECULAR_WEIGHT>
881.633

> <EXACT_MASS>
881.146902423

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
78.01905723860342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-6.707564173555262

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8318156435742154

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8250771325827504

> <JCHEM_PKA_STRONGEST_BASIC>
5.013509048411742

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
187.70230000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
