m1769
  Mrv1572012151520382D          

 57 58  0  0  1  0            999 V2000
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   16.4834   -4.5705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5222   -4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4057   -4.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7333   -5.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3202   -5.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4763   -4.2071    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0544   -5.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1052   -5.8606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8350   -7.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1522   -7.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1011   -5.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4113   -3.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4113   -4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6968   -2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6968   -4.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9824   -3.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9824   -4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6969   -2.1446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1112   -4.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8465   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8465   -3.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1324   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4182   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7041   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9900   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2759   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8476   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1335   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0189   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0189   -6.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3048   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5906   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5906   -6.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3059   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  4  1  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
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 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
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 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006759

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CC(O)CCCCCCCCC)(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)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H61N3O17P2/c1-3-5-7-9-10-12-14-15-24(38)19-29(40)49-21-26(52-30(41)20-25(39)16-13-11-8-6-4-2)22-50-55(45,46)54-56(47,48)51-23-27-31(42)32(43)33(53-27)37-18-17-28(35)36-34(37)44/h17-18,24-27,31-33,38-39,42-43H,3-16,19-23H2,1-2H3,(H,45,46)(H,47,48)(H2,35,36,44)/t24?,25?,26-,27-,31+,32?,33-/m1/s1

> <INCHI_KEY>
UYBNLFFGFAWCCN-VTBRCSIMSA-N

> <FORMULA>
C34H61N3O17P2

> <MOLECULAR_WEIGHT>
845.814

> <EXACT_MASS>
845.347621512

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
86.6760336983589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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-hydroxydecanoyl)oxy]-3-[(3-hydroxydodecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.6494409946666653

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8631673655655243

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.031989940443683196

> <JCHEM_PKA_STRONGEST_BASIC>
3.2716255534568823

> <JCHEM_POLAR_SURFACE_AREA>
303.72999999999996

> <JCHEM_REFRACTIVITY>
197.23150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-01 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-hydroxydecanoyl)oxy]-3-[(3-hydroxydodecanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
