
  Mrv0541 10101207442D          

 56 57  0  0  1  0            999 V2000
    3.5622   13.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   14.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   14.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   14.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   14.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   15.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   15.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   15.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   15.8763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1079   15.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   16.2888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2021   16.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   15.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   15.5743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   16.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   14.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   15.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   14.8598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   15.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   14.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   14.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   14.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   13.4309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1521   13.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646   12.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3896   12.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8021   13.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8021   12.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6271   12.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0396   11.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8646   11.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2771   10.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1021   10.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5146    9.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3396    9.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7521    9.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5771    9.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9896    8.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   12.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   12.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   13.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   12.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   12.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   11.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   11.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   10.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   10.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    9.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    9.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    9.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    8.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   16.9562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1471   17.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   16.7013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5599   17.1862    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
 23 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 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
 11 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
  9 55  1  0  0  0  0
 55 56  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001596

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCC(=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)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H65N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-31(40)49-25-28(52-32(41)22-20-18-16-14-12-10-8-6-4-2)26-50-55(45,46)54-56(47,48)51-27-29-33(42)34(43)35(53-29)39-24-23-30(37)38-36(39)44/h23-24,28-29,33-35,42-43H,3-22,25-27H2,1-2H3,(H,45,46)(H,47,48)(H2,37,38,44)/t28-,29-,33-,34-,35-/m1/s1

> <INCHI_KEY>
PTPPKXVNJJIECF-LSSKPTOFSA-N

> <FORMULA>
C36H65N3O15P2

> <MOLECULAR_WEIGHT>
841.8599

> <EXACT_MASS>
841.389091449

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
86.93196193882348

> <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(dodecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
5.7258297065271275

> <ALOGPS_LOGS>
-3.99

> <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>
203.40250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.53e-02 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(dodecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
