m1758
  Mrv1572012151520372D          

 57 58  0  0  1  0            999 V2000
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   28.4120   -3.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1327   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7044   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4196   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006748

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H61N3O17P2/c1-3-5-7-9-10-12-14-16-25(39)20-30(41)52-26(21-49-29(40)19-24(38)15-13-11-8-6-4-2)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>
HETQDJRUGQYZIN-VTBRCSIMSA-N

> <FORMULA>
C34H61N3O17P2

> <MOLECULAR_WEIGHT>
845.814

> <EXACT_MASS>
845.347621512

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
86.69347801663858

> <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)-3-[(3-hydroxydecanoyl)oxy]-2-[(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>
5.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-[(3-hydroxydecanoyl)oxy]-2-[(3-hydroxydodecanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
