m966
  Mrv1572012151519392D          

 55 56  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB003721

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H61N3O15P2/c1-3-5-7-9-11-12-14-15-17-19-29(38)47-23-26(50-30(39)20-18-16-13-10-8-6-4-2)24-48-53(43,44)52-54(45,46)49-25-27-31(40)32(41)33(51-27)37-22-21-28(35)36-34(37)42/h21-22,26-27,31-33,40-41H,3-20,23-25H2,1-2H3,(H,43,44)(H,45,46)(H2,35,36,42)/t26-,27-,31+,32?,33-/m1/s1

> <INCHI_KEY>
HAFDHQYFXPHXNH-MJRBPZOSSA-N

> <FORMULA>
C34H61N3O15P2

> <MOLECULAR_WEIGHT>
813.816

> <EXACT_MASS>
813.357792272

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
84.7229814937159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2-(decanoyloxy)-3-(dodecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
5.1110631286666655

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2716255536258676

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03198989821723941

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
194.20050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2-(decanoyloxy)-3-(dodecanoyloxy)propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
