
  Mrv0541 02231219362D          

 55 57  0  0  1  0            999 V2000
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   26.0749  -18.0083    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6953  -25.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6953  -22.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2080  -16.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4013  -16.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1602  -12.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0146  -17.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9669  -13.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0874  -14.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7861  -10.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0396  -10.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9794   -9.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1954  -19.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8463  -11.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0351  -17.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809  -16.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7258   -9.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4467  -22.0443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.4490  -20.7094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.2318  -21.7907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.9809  -23.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000467

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCC(=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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
OEXFMSFODMQEPE-ZOGSZLKASA-N

> <FORMULA>
C27H46N7O17P3S

> <MOLECULAR_WEIGHT>
865.677

> <EXACT_MASS>
865.188373307

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
77.91392768668467

> <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)-2-[({[({3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-4.9409690279663545

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178497

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
190.63790000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
