Mrv1909 07102017592D          

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M  END
> <DATABASE_ID>
DB04112

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@H](COCCCCCCCCCCCCCCCCCC)COP(O)(=O)OCCSC)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m1/s1

> <INCHI_KEY>
ZULTVWFLRZJENJ-AREMUKBSSA-N

> <FORMULA>
C26H54NO6PS

> <MOLECULAR_WEIGHT>
539.749

> <EXACT_MASS>
539.340945667

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999918363745757

> <JCHEM_AVERAGE_POLARIZABILITY>
65.12396957990353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-acetamido-3-(octadecyloxy)propoxy][2-(methylsulfanyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
7.110701437333333

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.940096519434313

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9179540986852044

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6471176248704542

> <JCHEM_POLAR_SURFACE_AREA>
94.09

> <JCHEM_REFRACTIVITY>
147.13729999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-acetamido-3-(octadecyloxy)propoxy(2-(methylsulfanyl)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04112

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01881

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-Acetamido-3-(octadecyloxy)propyl 2-(methylsulfanyl)ethyl hydrogen phosphate

> <SYNONYMS>
1-Octadecyl-2-acetamido-2-deoxy-SN-glycerol-3-phosphoethylmethyl sulfide

$$$$