基本情報
- CAS
123027-56-5- 標準SMILES
Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O- InChIKey
HDMHBHNRWDNNCD-UHFFFAOYSA-N- 分子式
- C14H16N2O4S
- 平均分子量
- 308.35 g/mol
- 単同位体質量
- 308.08307817
概要
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.
名称と識別子
- 優先名称
- 1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine
- IUPAC
- 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
- 英語名
- 1-((2-hydroxyethoxy)methyl)-6-(phenylthio)thymine
- 分子式
- C14H16N2O4S
- 分子量
- 308.35
名称と別名
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
名称をさらに表示
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
データベース識別子
- CAS
123027-56-5- PubChem CID
- 64993
- DTXSID
DTXSID80153841
物性
構造計算による物性
- XLogP
- 1.1
- 極性表面積
- 104 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 6
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 433
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
物理化学的性質
- 比重(密度)
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 8.56 · 8.56±0.40(Predicted)
化学と産業
薬理情報
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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補足説明
定義ChEBI: 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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