1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine
Grundinformationen
- CAS
123027-56-5- Standard-SMILES
Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O- InChIKey
HDMHBHNRWDNNCD-UHFFFAOYSA-N- Summenformel
- C14H16N2O4S
- Durchschnittliche Molmasse
- 308,35 g/mol
- Monoisotopische Masse
- 308,08307817
Überblick
1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine is a pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a primary alcohol, an aryl sulfide and a pyrimidone. It is functionally related to a thymine.
Namen und Bezeichner
- Bevorzugter Name
- 1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine
- IUPAC
- 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
- Englischer Name
- 1-((2-hydroxyethoxy)methyl)-6-(phenylthio)thymine
- Summenformel
- C14H16N2O4S
- Molmasse
- 308.35
Namen und Synonyme
123027-56-56-HeptHMPTT1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine1-[(2-Hydroxyethoxy)methyl]-6-(phenylthio)thymine1-((2-Hydroxyethoxy)methyl)-6-phenylthiothymineDTXSID801538411-[(2-hydroxyethoxy)methyl]-6-phenylthiothymineRefChem:422271DTXCID0076332HEPT1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE
Weitere Namen anzeigen
1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylthio)2,4(1H, 3H)-pyrimidinedione
CHEMBL318711-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine2,4(1H,3H)-Pyrimidinedione, 1-((2-hydroxyethoxy)methyl)-5-methyl-6-(phenylthio)-2,4(1h,3h)-pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylthio)-1rti1-((2-hydroxyethoxy)methyl)-5-methyl-6-(phenylthio)pyrimidine-2,4(1H,3H)-dione
Datenbank-Bezeichner
- CAS
123027-56-5- PubChem CID
- 64993
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,1
- Polarare Oberfläche (TPSA)
- 104 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 21
- Formalladung
- 0
- Komplexität
- 433
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Physikochemische Eigenschaften
- Dichte
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 8.56 · 8.56±0.40(Predicted)
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.
Inhibitors of reverse transcriptase (RNA-DIRECTED DNA POLYMERASE), an enzyme that synthesizes DNA on an RNA template.
Agents used to treat AIDS and/or stop the spread of the HIV infection. These do not include drugs used to treat symptoms or opportunistic infections associated with AIDS.
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Ergänzende Hinweise
DefinitionChEBI: A pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively.
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