General Information of the Compound
Compound ID
CP0077991
Compound Name
(HEPT) 1-(2-Hydroxy-ethoxymethyl)-5-methyl-6-phenylsulfanyl-1H-pyrimidine-2,4-dione
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Synonyms
1-((2-Hydroxyethoxy)methyl)-5-methyl-6-(phenylthio)-2,4(1H,3H)-pyrimidinedione
1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine
1-((2-Hydroxyethoxy)methyl)-6-phenylthiothymine
1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE
1-[(2-Hydroxyethoxy)methyl]-6-(phenylthio)thymine
1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione
1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine
123027-56-5
6-Hept
CHEBI:43060
CHEMBL31871
HEPT
HMPTT
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Structure
Formula
C14H16N2O4S
Molecular Weight
308.359
Canonical SMILES
Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
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InChI
InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
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InChIKey
HDMHBHNRWDNNCD-UHFFFAOYSA-N
CAS
123027-56-5
Physicochemical Property
logP
0.96262
Rotatable Bonds
6
Heavy Atom Count
21
Polar Areas
84.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
21

"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: 64993
SID: 15271995
ChEMBL ID
CHEMBL31871
DrugBank ID
DB07892
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
IC50 = 5060 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 7000 nM
2 IC50 = 17000 nM
3 IC50 > 6000 nM
Clinical Information about the Compound
Drug 1 ( HEPT )
Drug Name HEPT