m983
  Mrv1572012151519412D          

 60 61  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB003738

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H71N3O15P2/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-34(43)52-28-31(55-35(44)25-23-21-19-16-12-10-8-6-4-2)29-53-58(48,49)57-59(50,51)54-30-32-36(45)37(46)38(56-32)42-27-26-33(40)41-39(42)47/h26-27,31-32,36-38,45-46H,3-25,28-30H2,1-2H3,(H,48,49)(H,50,51)(H2,40,41,47)/t31-,32-,36+,37?,38-/m1/s1

> <INCHI_KEY>
BJGAFQWPBDOTBF-YPOSWXDASA-N

> <FORMULA>
C39H71N3O15P2

> <MOLECULAR_WEIGHT>
883.951

> <EXACT_MASS>
883.436042594

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.98455081665823

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

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
7.33390645366667

> <ALOGPS_LOGS>
-4.57

> <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>
217.20550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
