Thymidylyl(3'-5')-5'-thio-5'-deoxythymidine
Basic information
- CAS
35931-57-8- Standard SMILES
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)SC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)O2)c(=O)[nH]c1=O- InChIKey
PHZCGZLSWODRIJ-KPRKPIBOSA-N- Molecular formula
- C20H27N4O11PS
- Average molar mass
- 562.5 g/mol
- Monoisotopic mass
- 562.11346586
Overview
structure given in first source
Names & identifiers
- Preferred name
- Thymidylyl(3'-5')-5'-thio-5'-deoxythymidine
- IUPAC
- [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]phosphinic acid
- English name
- TPST
- Molecular formula
- C20H27N4O11PS
- Molecular weight
- 562.487341
Names & synonyms
Thymidyl-PS-thymidined(Tpst)Thymidylyl(3'-5')-5'-thio-5'-deoxythymidine35931-57-8DTXSID30189498RefChem:189851DTXCID60111989TPST[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]phosphinic acidSCHEMBL29366267Thymidine, thymidylyl-(3'-5')-5'-thio-O-{[(2R,3S,5R)-3-Hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methyl} S-{[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methyl} hydrogen phosphorothioate
Database identifiers
- CAS
35931-57-8- PubChem CID
- 3082437
- DTXSID
DTXSID30189498
Properties
Computed structural properties
- XLogP
- -2.7
- Topological polar surface area
- 230 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,100
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Related reactions
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Compound notes
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