
  Mrv0541 10101207452D          

 64 65  0  0  1  0            999 V2000
    1.6249   -7.9185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -8.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -7.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -7.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -6.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -8.1772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -8.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -8.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -8.2634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4588   -7.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125   -7.9859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9270   -7.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270   -6.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414   -6.3359    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3559   -5.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289   -5.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0539   -7.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8789   -7.0504    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8789   -7.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039   -7.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8789   -6.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934   -5.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934   -4.9879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8789   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645   -4.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500   -3.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3079   -4.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0224   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0224   -5.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4513   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1658   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8802   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5947   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0237   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7381   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4526   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1671   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8815   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5960   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3105   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0250   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7394   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263   -8.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7394   -9.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -8.9779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9837   -9.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 11 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
  9 63  1  0  0  0  0
 63 64  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001598

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/t36-,37-,41-,42-,43-/m1/s1

> <INCHI_KEY>
ITYHVANGBZMQML-BQUKFSKHSA-N

> <FORMULA>
C44H81N3O15P2

> <MOLECULAR_WEIGHT>
954.0726

> <EXACT_MASS>
953.514291961

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
104.25006429526118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
9.28237884091227

> <ALOGPS_LOGS>
-5.21

> <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>
263.27

> <JCHEM_REFRACTIVITY>
240.21050000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis(hexadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
