m1849
  Mrv1572012151520482D          

 67 70  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
M2MDB006839

> <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)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H81N3O15P2/c1-3-5-7-16-22-36-30-37(36)24-17-12-9-8-10-14-19-25-41(50)59-31-38(62-42(51)26-20-15-11-13-18-23-35-29-34(35)21-6-4-2)32-60-65(55,56)64-66(57,58)61-33-39-43(52)44(53)45(63-39)49-28-27-40(47)48-46(49)54/h27-28,34-39,43-45,52-53H,3-26,29-33H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/t34?,35?,36?,37?,38-,39-,43+,44?,45-/m1/s1

> <INCHI_KEY>
XIKXECDDMUIMQZ-RGFCLLEESA-N

> <FORMULA>
C46H81N3O15P2

> <MOLECULAR_WEIGHT>
978.108

> <EXACT_MASS>
977.514292916

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
106.10683023288114

> <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-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
8.888237028666666

> <ALOGPS_LOGS>
-5.27

> <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>
245.59850000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
