
  Mrv0541 02231218532D          

 54 56  0  0  0  0            999 V2000
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   12.7810  -17.4565    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2229  -22.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9686  -18.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9954  -19.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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   21.7941  -18.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3949  -16.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 52  1  0  0  0  0
  2  6  1  0  0  0  0
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 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000234

> <DATABASE_NAME>
M2MDB

> <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_AVERAGE_POLARIZABILITY>
74.90172009151934

> <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>
-7.012459901299687

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <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]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
