General Information of the Compound
Compound ID
CP0777067
Compound Name
1-[4-Amino-9-(tert-butyl-dimethyl-silanyloxy)-6-(tert-butyl-dimethyl-silanyloxymethyl)-3-(3-hydroxy-propenyl)-2,2-dioxo-1,7-dioxa-2lambda*6*-thia-spiro[4.4]non-3-en-8-yl]-5-methyl-1H-pyrimidine-2,4-dione
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Structure
Formula
C27H47N3O9SSi2
Molecular Weight
645.924
Canonical SMILES
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(/C=C/CO)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
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InChI
InChI=1S/C27H47N3O9SSi2/c1-17-15-30(24(33)29-22(17)32)23-21(38-42(10,11)26(5,6)7)27(19(37-23)16-36-41(8,9)25(2,3)4)20(28)18(13-12-14-31)40(34,35)39-27/h12-13,15,19,21,23,31H,14,16,28H2,1-11H3,(H,29,32,33)/b13-12+/t19-,21+,23-,27+/m1/s1
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InChIKey
FRXZFZIGKFKFEX-OZKKROLDSA-N
Physicochemical Property
logP
2.97222
Rotatable Bonds
8
Heavy Atom Count
42
Polar Areas
172.17
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
11
Complexity
42

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 10794263
SID: 15833095
ChEMBL ID
CHEMBL379255
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00005, Reverse transcriptase/RNaseH
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000247 MT-4
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 6600 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000108 CCRF-CEM
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 > 2000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4800 nM
2 IC50 = 16000 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000247 MT-4
 Cell Line Info 
Homo sapiens (Human)  1
1
CC50 = 17000 nM
   TI
   LI
   LO
   TS