m1800
  Mrv1572012151520422D          

 66 68  0  0  1  0            999 V2000
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    4.5631   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5910   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8779   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5931   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
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  8 11  2  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006790

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCC1CC1CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H81N3O15P2/c1-3-5-7-9-10-11-12-13-14-19-23-27-40(49)58-32-37(61-41(50)28-24-20-16-15-18-22-26-36-31-35(36)25-21-17-8-6-4-2)33-59-64(54,55)63-65(56,57)60-34-38-42(51)43(52)44(62-38)48-30-29-39(46)47-45(48)53/h29-30,35-38,42-44,51-52H,3-28,31-34H2,1-2H3,(H,54,55)(H,56,57)(H2,46,47,53)/t35?,36?,37-,38-,42+,43?,44-/m1/s1

> <INCHI_KEY>
IRQDBFXPJHCFDP-DLEMOVEBSA-N

> <FORMULA>
C45H81N3O15P2

> <MOLECULAR_WEIGHT>
966.097

> <EXACT_MASS>
965.514292916

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
104.19321994940677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <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}({[(2R)-2-{[9-(2-heptylcyclopropyl)nonanoyl]oxy}-3-(tetradecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
9.222493403666668

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2716255536258676

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03198989821723941

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
242.90450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2-{[9-(2-heptylcyclopropyl)nonanoyl]oxy}-3-(tetradecanoyloxy)propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
