General Information of the Compound
Compound ID
CP0141639
Compound Name
1-[(6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
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Structure
Formula
C24H43N3O8SSi2
Molecular Weight
589.86
Canonical SMILES
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
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InChI
InChI=1S/C24H43N3O8SSi2/c1-15-12-27(21(29)26-19(15)28)20-18(34-38(10,11)23(5,6)7)24(16(25)14-36(30,31)35-24)17(33-20)13-32-37(8,9)22(2,3)4/h12,14,17-18,20H,13,25H2,1-11H3,(H,26,28,29)/t17-,18+,20-,24?/m1/s1
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InChIKey
YMSLYTIPSGCZRM-CXFIUDIKSA-N
CAS
141684-45-9
Physicochemical Property
logP
3.05352
Rotatable Bonds
6
Heavy Atom Count
38
Polar Areas
151.94
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
38

"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: 453843
SID: 12014727
ChEMBL ID
CHEMBL2115411
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
CL000108 CCRF-CEM
 Cell Line Info 
Homo sapiens (Human)  2
1
EC50 = 50 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 60 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000247 MT-4
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 60 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 627.267487 nM
2 IC50 = 3600 nM
3 IC50 = 6103.143119 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 = 12000 nM
   TI
   LI
   LO
   TS