1-(2-deoxy-5-O-trityl-beta-D-threopentofuranosyl)thymine
Basic information
- CAS
55612-11-8- Standard SMILES
Cc1cn([C@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O- InChIKey
FZDHVUVGQXVYOP-TWJOJJKGSA-N- Molecular formula
- C29H28N2O5
- Average molar mass
- 484.5 g/mol
- Monoisotopic mass
- 484.199822
Names & identifiers
- Preferred name
- 1-(2-deoxy-5-O-trityl-beta-D-threopentofuranosyl)thymine
- IUPAC
- 1-[(2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
- English name
- 5'-O-Trityl-2'-deoxy-beta-D-lyxofuranosylthymine
- Molecular formula
- C29H28N2O5
- Molecular weight
- 484.54
Names & synonyms
55612-11-81-(2-deoxy-5-O-trityl-beta-D-threopentofuranosyl)thymineEC 407-120-61-[2-Deoxy-5-O-(triphenylmethyl)-beta-D-threo-pentofuranosyl]-5-methyl-2,4(1H,3H)-pyrimidinedione1-(2-Deoxy-5-O-(triphenylmethyl)-beta-D-threo-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedioneRefChem:421954407-120-65'-O-Trityl-3'-b-hydroxythymidine1-((2R,4R,5R)-4-Hydroxy-5-((trityloxy)methyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione1-[(2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione1-((2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione1-[2-Deoxy-5-O-(triphenylmethyl)-?-D-threo-pentofuranosyl]-5-methyl-2,4(1H,3H)-pyrimidinedione; 1-(2-Deoxy-5-O-trityl-?-D-threo-pentofuranosyl)thymine
Show more names
5’-O-Trityl-3’-β-hydroxythymidine3′-Uridylic acid, 2′-deoxy-, disodium salt5'-o-trityl-2'-deoxy-β-d-lyxofuranosylthymine5′-O-Trityl-2′-deoxy-β-D-lyxofuranosylthymine1-(2-deoxy-5-O-trityl-β-D-threopentofuranosyl)thymine
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 88.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 765
Physicochemical properties
- Melting point
- 246 · 246-248 °C(lit.)
- solubility
- Chloroform, Dichloromethane, Methanol
- form
- Solid
- color
- White
- optical activity
- 20 · [α]20/D 39°, c = 0.5 in DMF
- InChIKey
- FZDHVUVGQXVYOP-TWJOJJKGSA-N
- SMILES
- CC1=CN([C@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c4ccccc4)c5ccccc5)O2)C(=O)NC1=O
- UNSPSC Code
- 12352201 · 12352201
- NACRES
- 22 · NA.22
- Hazard statements
- 413 · H413
- Precautionary statements
- 273 · P273-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Risk Statements
- 53 · 53
- Safety Statements
- 61 · 61
- WGK Germany
- 1 · 1
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Hazard information
Regulatory InformationREACH registered substance: 1-(2-deoxy-5-O-trityl-β-D-threopentofuranosyl)thymine (EC: 407-120-6)
Hazard Classes and Categories
Aquatic Chronic 4 (100%)
Aquatic Chronic 4 (100%)
Hazardous to the aquatic environment (chronic) - category 4
Aquatic Chronic 4
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 1
- risk_code
- 53
- safety_code
- 61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H413
- REACH Registrations
- Inactive
- Hazard Classifications
- Aquatic Chronic 4
- Precautionary statements
Chemistry & industry
Applications
UsesAn intermediate in the preparation of thymidine monophosphate analogues
Suppliers
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Related reactions
1 records
Compound notes
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