
  Mrv0541 02231219102D          

 54 56  0  0  1  0            999 V2000
    0.4380    2.3178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    2.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0403    1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    3.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    2.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    1.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6900    2.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    1.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    2.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    2.1316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3067    1.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0730    0.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900    0.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    1.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    1.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    0.8650    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698    1.3176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    0.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    0.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    1.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -0.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327    1.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -1.7995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -1.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735   -2.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291   -1.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -0.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -2.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -1.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   -2.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925   -1.7447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197   -1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -0.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6614   -1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277   -0.4854    0.0000 C   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
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  6  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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 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  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000401

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)=CC(=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/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1

> <INCHI_KEY>
BXIPALATIYNHJN-TVCSPYKZSA-N

> <FORMULA>
C26H42N7O17P3S

> <MOLECULAR_WEIGHT>
849.635

> <EXACT_MASS>
849.157073179

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
75.8877587373116

> <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)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-5.355588263299684

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178444

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
186.81120000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
