
  Mrv0541 02231219492D          

 64 66  0  0  1  0            999 V2000
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   29.7204  -17.8571    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   34.2828  -19.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4441   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.8409  -19.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0264  -15.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.6263  -22.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000530

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCC[C@H](O)CC(=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/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30?,34+/m0/s1

> <INCHI_KEY>
OXBHKMHNDGRDCZ-UOBIXJHKSA-N

> <FORMULA>
C35H62N7O18P3S

> <MOLECULAR_WEIGHT>
993.889

> <EXACT_MASS>
993.308488441

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
96.07568643084198

> <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-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
-2.6152307749663555

> <ALOGPS_LOGS>
-2.63

> <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>
383.85999999999984

> <JCHEM_REFRACTIVITY>
228.96140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e+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-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
