m1847
  Mrv1572012151520482D          

 65 67  0  0  1  0            999 V2000
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    0.9923   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3052   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006837

> <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)CC(O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H77N3O16P2/c1-3-5-7-9-11-15-19-23-34(47)28-39(49)60-35(29-57-38(48)24-20-16-13-10-12-14-18-22-33-27-32(33)21-17-8-6-4-2)30-58-63(53,54)62-64(55,56)59-31-36-40(50)41(51)42(61-36)46-26-25-37(44)45-43(46)52/h25-26,32-36,40-42,47,50-51H,3-24,27-31H2,1-2H3,(H,53,54)(H,55,56)(H2,44,45,52)/t32?,33?,34?,35-,36-,40+,41?,42-/m1/s1

> <INCHI_KEY>
XAQLCAYCBNKUIQ-ZILQXWABSA-N

> <FORMULA>
C43H77N3O16P2

> <MOLECULAR_WEIGHT>
954.042

> <EXACT_MASS>
953.477907407

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
102.30304664675681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

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

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
7.102545006666668

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.86316736556578

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03198994044367964

> <JCHEM_PKA_STRONGEST_BASIC>
3.271625553457885

> <JCHEM_POLAR_SURFACE_AREA>
283.5

> <JCHEM_REFRACTIVITY>
235.21800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
