49859559
  Mrv0541 07101212442D          

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 55 59  1  0  0  0  0
 55129  1  0  0  0  0
 55130  1  0  0  0  0
 56 60  1  0  0  0  0
 56131  1  0  0  0  0
 56132  1  0  0  0  0
 57 61  1  0  0  0  0
 57133  1  0  0  0  0
 57134  1  0  0  0  0
 58 64  1  0  0  0  0
 58137  1  0  0  0  0
 58138  1  0  0  0  0
 59 66  1  0  0  0  0
 59139  1  0  0  0  0
 59140  1  0  0  0  0
 60 67  1  0  0  0  0
 60141  1  0  0  0  0
 60142  1  0  0  0  0
 61 68  1  0  0  0  0
 61143  1  0  0  0  0
 61144  1  0  0  0  0
 62 63  1  0  0  0  0
 62 65  1  0  0  0  0
 62145  1  0  0  0  0
 63146  1  0  0  0  0
 63147  1  0  0  0  0
 65148  1  0  0  0  0
 65149  1  0  0  0  0
 67150  1  0  0  0  0
 67151  1  0  0  0  0
 67152  1  0  0  0  0
 68153  1  0  0  0  0
 68154  1  0  0  0  0
 68155  1  0  0  0  0
M  CHG  2   9  -1  14  -1
M  END
> <DATABASE_ID>
M2MDB001600

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H])N1C([H])=C([H])C(=NC1=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h35-36,40-41,45-47,54-55H,3-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-2/t40-,41-,45-,46-,47-/m1/s1

> <INCHI_KEY>
PDCWLWQTNQCGRI-IGIWICMZSA-L

> <FORMULA>
C48H87N3O15P2

> <MOLECULAR_WEIGHT>
1008.163

> <EXACT_MASS>
1007.561242153

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
113.96848276180916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl ({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
11.060653454425577

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.252975851119642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8590453461367051

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5215044803626351

> <JCHEM_POLAR_SURFACE_AREA>
268.92999999999995

> <JCHEM_REFRACTIVITY>
256.3711

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl {[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$
