Mrv1909 06082105002D          

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M  END
> <DATABASE_ID>
DB12151

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCOCCCOP(O)(=O)CO[C@H](CO)CN1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H52N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32)/t25-/m0/s1

> <INCHI_KEY>
WXJFKKQWPMNTIM-VWLOTQADSA-N

> <FORMULA>
C27H52N3O7P

> <MOLECULAR_WEIGHT>
561.701

> <EXACT_MASS>
561.354288024

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9554883710334429

> <JCHEM_AVERAGE_POLARIZABILITY>
65.30575842972232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)[3-(hexadecyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.424556363541903

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.634953376988571

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3199914776698558

> <JCHEM_PKA_STRONGEST_BASIC>
4.662525587411362

> <JCHEM_POLAR_SURFACE_AREA>
143.91

> <JCHEM_REFRACTIVITY>
149.90470000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brincidofovir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12151

> <SECONDARY_ACCESSION_NUMBERS>
DB05176

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Brincidofovir

> <SYNONYMS>
Brincidofovir; Cidofovir hexadecyloxypropyl ester

> <PRODUCTS>
Tembexa

> <INTERNATIONAL_BRANDS>
Tembexa

> <SALTS>
Brincidofovir sodium

$$$$