Basic information
- CAS
123027-56-5- Standard SMILES
Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O- InChIKey
HDMHBHNRWDNNCD-UHFFFAOYSA-N- Molecular formula
- C14H16N2O4S
- Average molar mass
- 308.35 g/mol
- Monoisotopic mass
- 308.08307817
Overview
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.
Names & identifiers
- Preferred name
- 1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine
- IUPAC
- 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
- English name
- 1-((2-hydroxyethoxy)methyl)-6-(phenylthio)thymine
- Molecular formula
- C14H16N2O4S
- Molecular weight
- 308.35
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
123027-56-5- PubChem CID
- 64993
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 433
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 8.56 · 8.56±0.40(Predicted)
Chemistry & industry
Pharmacology
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.
Applications
UsesHEPT is a potent and selective anti-HIV-1 agent[1].
Suppliers5 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
南京世洲生物科技有限公司025-85560043 13675144456 · [email protected]
Additional notes
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.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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