Mrv1652309042000172D          

 54 56  0  0  0  0            999 V2000
   26.0583  -17.7878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7810  -17.4565    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3554  -18.4792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.7767  -18.3324    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2642  -19.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2279  -18.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1704  -19.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6870  -18.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3341  -16.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1688  -16.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0237  -17.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5299  -18.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3932  -18.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8391  -19.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7892  -19.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8716  -17.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1136  -17.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4399  -19.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2878  -17.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1307  -17.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8962  -18.9453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9011  -17.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2229  -20.9728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2229  -22.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7277  -20.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132  -22.0492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7277  -23.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1258  -18.7123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9686  -18.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4814  -18.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9954  -19.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656  -19.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4791  -20.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340  -18.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4423  -21.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7044  -21.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4423  -22.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9512  -18.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7044  -18.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1982  -18.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7277  -22.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2882  -17.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6144  -19.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132  -21.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3727  -18.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7941  -18.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5472  -18.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2155  -18.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6368  -17.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3900  -18.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4797  -17.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8114  -18.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2328  -17.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3949  -16.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 52  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 13  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 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 34  1  0  0  0  0
 12 40  1  0  0  0  0
 15 39  1  0  0  0  0
 19 45  2  0  0  0  0
 20 48  2  0  0  0  0
 21 52  2  0  0  0  0
 22 53  1  0  0  0  0
 23 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 35  2  0  0  0  0
 25 44  1  0  0  0  0
 26 41  1  0  0  0  0
 26 44  2  0  0  0  0
 27 41  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 37  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005156

> <DATABASE_NAME>
CDB

> <SMILES>
CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)

> <INCHI_KEY>
WWEOGFZEFHPUAM-UHFFFAOYSA-N

> <FORMULA>
C25H42N7O18P3S

> <MOLECULAR_WEIGHT>
853.623

> <EXACT_MASS>
853.151987801

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
75.70314825666493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-5.918868144481294

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776185

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398193

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
183.18410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005156

> <GENERIC_NAME>
(S)-3-Hydroxyisobutyryl-CoA

$$$$