Mrv0541 02241201492D          

 56 58  0  0  1  0            999 V2000
   22.7535   -8.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7535   -9.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9822   -7.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9822   -7.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5107  -10.2426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6823  -10.2426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7535   -6.8862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2248   -7.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0822   -9.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4538   -9.4857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2967   -6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2824   -8.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2110  -10.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7254   -9.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6682   -7.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3826   -8.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9820  -10.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2967   -5.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4968  -11.2995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.7827  -10.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4968  -12.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0969  -10.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6684   -8.9144    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9400   -8.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6684   -9.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2685   -8.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2259   -8.9144    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5117   -8.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2259   -9.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8260   -8.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562   -8.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0845   -8.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5128   -8.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2269   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9411   -8.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6695   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3836   -8.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0835   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7976   -8.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4976   -7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8835   -7.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3836   -9.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6695   -7.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987   -7.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9421   -8.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264   -8.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5122   -8.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -8.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4375   -8.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393   -8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -9.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139   -7.6717    0.0000 C   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
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 20 13  1  0  0  0  0
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 24 17  1  0  0  0  0
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 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
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 53 52  1  0  0  0  0
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 55 49  2  0  0  0  0
 56 50  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011660

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC(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/C28H48N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,5-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t16?,17-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
QZBBWKARTWOCMU-BEMBNQBDSA-N

> <FORMULA>
C28H48N7O17P3S

> <MOLECULAR_WEIGHT>
879.704

> <EXACT_MASS>
879.204023371

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
80.56270636635577

> <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-[(2-methylhexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-4.39798274963302

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617844

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
195.21240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e+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-[(2-methylhexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011660

> <GENERIC_NAME>
2-Methylhexanoyl-CoA

$$$$