m988
  Mrv1572012151519422D          

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M  END
> <DATABASE_ID>
M2MDB003743

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H83N3O15P2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-41(50)61-37(34-58-40(49)30-28-26-24-22-20-16-14-12-10-8-6-4-2)35-59-64(54,55)63-65(56,57)60-36-38-42(51)43(52)44(62-38)48-33-32-39(46)47-45(48)53/h32-33,37-38,42-44,51-52H,3-31,34-36H2,1-2H3,(H,54,55)(H,56,57)(H2,46,47,53)/t37-,38-,42+,43?,44-/m1/s1

> <INCHI_KEY>
NVMXIEJSNQNYRZ-KNCORTHISA-N

> <FORMULA>
C45H83N3O15P2

> <MOLECULAR_WEIGHT>
968.113

> <EXACT_MASS>
967.529942981

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
106.8972062379604

> <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}({hydroxy[(2R)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
10.001318443666667

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <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>
244.81150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
