Mrv0541 02241203482D          

 57 60  0  0  1  0            999 V2000
   23.0759  -10.7106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0759  -12.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3052  -10.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3052   -9.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8333  -12.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0054  -12.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0759   -9.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5469  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4051  -11.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7771  -12.0237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6201   -9.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6058  -10.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5344  -13.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9920   -9.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0492  -11.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9920  -10.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7066  -11.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3043  -13.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6201   -8.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208  -13.8364    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.1071  -13.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208  -14.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4211  -13.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9930  -11.4529    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2651  -11.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9930  -12.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5933  -10.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5514  -11.4529    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8378  -11.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5514  -12.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1518  -10.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9877  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7156  -11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149  -11.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286  -11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8422  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5559  -11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2695  -11.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9974  -11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7111  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4105  -11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1241  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8244  -10.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2106  -10.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7111  -12.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9974  -10.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286  -10.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2759  -11.0356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587  -11.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5533  -12.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979  -10.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6828  -10.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609   -9.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541  -10.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692  -10.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9911  -11.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896   -9.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 50 49  2  0  0  0  0
 51 49  1  0  0  0  0
 48 49  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 56 51  2  0  0  0  0
 57 52  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040696

> <DATABASE_NAME>
chemdb

> <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)C1=CCCCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
WBCJUEJWJADAGR-BEMBNQBDSA-N

> <FORMULA>
C28H44N7O18P3S

> <MOLECULAR_WEIGHT>
891.671

> <EXACT_MASS>
891.167637865

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
80.02598313823769

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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-3-[(2-{[2-(6-hydroxycyclohex-1-ene-1-carbonylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-6.008798685299688

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617844

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
195.8016

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-[(2-{[2-(6-hydroxycyclohex-1-ene-1-carbonylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Hydroxycyclohex-1-ene-1-carboxyl-CoA

$$$$