Mrv0541 10101207452D          

 60 61  0  0  1  0            999 V2000
    3.4943   15.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   15.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   15.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   15.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   15.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   16.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   17.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   16.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   17.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400   16.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   17.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2700   17.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   16.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   16.8700    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   17.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3325   16.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   16.1555    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   16.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   15.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   15.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825   15.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950   14.7266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2200   14.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325   14.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575   14.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8700   14.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8700   13.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6950   13.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1075   12.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9325   12.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3450   11.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1700   11.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5825   11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4075   11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8200   10.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6450   10.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0575    9.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8825    9.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2950    9.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825   14.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   14.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   14.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   13.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   13.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   12.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   12.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   11.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   11.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   10.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   10.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    9.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    9.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    9.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   18.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2150   19.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   17.9970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4920   18.4819    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
 23 41  1  6  0  0  0
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 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 11 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
  9 59  1  0  0  0  0
 59 60  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001602

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCC(=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)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H73N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/t32-,33-,37-,38-,39-/m1/s1

> <INCHI_KEY>
ICFWXMWHAMIZGF-WNAWUNHNSA-N

> <FORMULA>
C40H73N3O15P2

> <MOLECULAR_WEIGHT>
897.9662

> <EXACT_MASS>
897.451691705

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
95.51290037466455

> <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(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
7.504104253423163

> <ALOGPS_LOGS>
-4.70

> <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>
221.80650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-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(tetradecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21193

> <GENERIC_NAME>
CDP-1,2-ditetradecanoylglycerol

$$$$