5'-O-Benzoyl-3'-deoxythymidine
Basic information
- CAS
122621-07-2- Standard SMILES
Cc1cn([C@H]2CC[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O- InChIKey
DCZVYXDBKVTNMI-UONOGXRCSA-N- Molecular formula
- C17H18N2O5
- Average molar mass
- 330.33 g/mol
- Monoisotopic mass
- 330.12157168
Overview
moderately active in protecting HIV-induced cytopathogenicity of MT-2 and CEM cells; RN and structure given in first source
Names & identifiers
- Preferred name
- 5'-O-Benzoyl-3'-deoxythymidine
- IUPAC
- [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
- English name
- 5'-O-benzoyl-3'-deoxythymidine
- Molecular formula
- C17H18N2O5
- Molecular weight
- 330.34
Names & synonyms
ddTHd5'-O-Benzoyl-3'-deoxythymidine122621-07-2DTXSID20153663RefChem:100845DTXCID2076154CHEMBL4445495'-O-benzoyl-3'-dTSCHEMBL5054200BDBM50013114Thymidine, 3'-deoxy-, 5'-benzoate[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl benzoate
Show more names
[(2S,5R)-5-(5-Methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methyl benzoateBenzoic acid 5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethyl ester (ddThd)
Database identifiers
- CAS
122621-07-2- PubChem CID
- 72230
- DTXSID
DTXSID20153663- ChEMBL
CHEMBL444549- Nikkaji
- J1.439.407I
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 84.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 553
Physicochemical properties
- Melting point
- 71 · 71-74 °C
- Density
- 1.297 · 1.297±0.06 g/cm3(Predicted)
- pka
- 9.55 · 9.55±0.10(Predicted)
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Related reactions
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Compound notes
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