m1839
  Mrv1572012151520472D          

 64 65  0  0  1  0            999 V2000
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    1.5956   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006829

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H75N3O16P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-37(47)56-30-34(59-38(48)29-33(46)25-23-21-19-10-8-6-4-2)31-57-62(52,53)61-63(54,55)58-32-35-39(49)40(50)41(60-35)45-28-27-36(43)44-42(45)51/h14-15,27-28,33-35,39-41,46,49-50H,3-13,16-26,29-32H2,1-2H3,(H,52,53)(H,54,55)(H2,43,44,51)/b15-14-/t33?,34-,35-,39+,40?,41-/m1/s1

> <INCHI_KEY>
DWBXWRWTCOIQJS-SAHXDWQISA-N

> <FORMULA>
C42H75N3O16P2

> <MOLECULAR_WEIGHT>
940.015

> <EXACT_MASS>
939.462257343

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
100.45373936019092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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-[(3-hydroxydodecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
7.074879725000002

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.86316736556578

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03198994044367964

> <JCHEM_PKA_STRONGEST_BASIC>
3.271625553457885

> <JCHEM_POLAR_SURFACE_AREA>
283.5

> <JCHEM_REFRACTIVITY>
233.6406

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
