m1854
  Mrv1572012151520492D          

 71 74  0  0  1  0            999 V2000
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    6.4496   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3072   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1648   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006844

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC1CC1CCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H89N3O15P2/c1-3-5-7-19-25-38-33-40(38)27-21-15-11-9-13-17-23-29-45(54)63-35-42(66-46(55)30-24-18-14-10-12-16-22-28-41-34-39(41)26-20-8-6-4-2)36-64-69(59,60)68-70(61,62)65-37-43-47(56)48(57)49(67-43)53-32-31-44(51)52-50(53)58/h31-32,38-43,47-49,56-57H,3-30,33-37H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/t38?,39?,40?,41?,42-,43-,47+,48?,49-/m1/s1

> <INCHI_KEY>
PQINKBCMVJWGNK-ACBZXFSLSA-N

> <FORMULA>
C50H89N3O15P2

> <MOLECULAR_WEIGHT>
1034.216

> <EXACT_MASS>
1033.576893174

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
114.63805422445108

> <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)-2,3-bis({[10-(2-hexylcyclopropyl)decanoyl]oxy})propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
10.666511688666668

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <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>
264.00250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2,3-bis({[10-(2-hexylcyclopropyl)decanoyl]oxy})propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
