m984
  Mrv1572012151519412D          

 62 63  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB003739

> <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)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H75N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-36(45)54-30-33(57-37(46)27-25-23-21-19-16-14-12-10-8-6-4-2)31-55-60(50,51)59-61(52,53)56-32-34-38(47)39(48)40(58-34)44-29-28-35(42)43-41(44)49/h28-29,33-34,38-40,47-48H,3-27,30-32H2,1-2H3,(H,50,51)(H,52,53)(H2,42,43,49)/t33-,34-,38+,39?,40-/m1/s1

> <INCHI_KEY>
PLYLIZINGOCYBC-BGBHGZNASA-N

> <FORMULA>
C41H75N3O15P2

> <MOLECULAR_WEIGHT>
912.005

> <EXACT_MASS>
911.467342723

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
98.36600625794836

> <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}({hydroxy[(2R)-3-(pentadecanoyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
8.223043783666665

> <ALOGPS_LOGS>
-4.83

> <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>
226.40750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
