m960
  Mrv1572012151519382D          

 58 59  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB003715

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H67N3O15P2/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-33(42)53-29(26-50-32(41)22-20-18-16-10-8-6-4-2)27-51-56(46,47)55-57(48,49)52-28-30-34(43)35(44)36(54-30)40-25-24-31(38)39-37(40)45/h24-25,29-30,34-36,43-44H,3-23,26-28H2,1-2H3,(H,46,47)(H,48,49)(H2,38,39,45)/t29-,30-,34+,35?,36-/m1/s1

> <INCHI_KEY>
FLPRKOUCTNEJAL-AACFOHPMSA-N

> <FORMULA>
C37H67N3O15P2

> <MOLECULAR_WEIGHT>
855.897

> <EXACT_MASS>
855.404742465

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
91.0413810266232

> <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)-3-(decanoyloxy)-2-(pentadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
6.444769123666666

> <ALOGPS_LOGS>
-4.21

> <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>
208.00350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
