m1010
  Mrv1572012151519452D          

 70 71  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB003765

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45(54)65-41(38-62-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-63-68(58,59)67-69(60,61)64-40-42-46(55)47(56)48(66-42)52-37-36-43(50)51-49(52)57/h19,21,36-37,41-42,46-48,55-56H,3-18,20,22-35,38-40H2,1-2H3,(H,58,59)(H,60,61)(H2,50,51,57)/b21-19-/t41-,42-,46+,47?,48-/m1/s1

> <INCHI_KEY>
XUBGWVNZVIPGRZ-FQCYUAKFSA-N

> <FORMULA>
C49H89N3O15P2

> <MOLECULAR_WEIGHT>
1022.205

> <EXACT_MASS>
1021.576893174

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
113.60450076063985

> <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)-2-[(9Z)-nonadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
11.417671447000004

> <ALOGPS_LOGS>
-5.67

> <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>
264.3321

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(9Z)-nonadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
