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Home> Hot Product Listed T   > Thymidine,5-bromo-6-ethoxy-5,6-dihydro-, (5R,6R)-
77-06-5 structure

Thymidine,5-bromo-6-ethoxy-5,6-dihydro-, (5R,6R)-

CAS No.:77-06-5
Molecular Weight:346.37438
Molecular Formula:C8H15NS (isomer)
Names and Identifiers
Synonyms

5-bromo-2'-deoxy-6-ethoxy-5,6-dihydro-beta-ribofuranosylthymine

Inchi
InChI=1/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
InChkey
IXORZMNAPKEEDV-UHFFFAOYSA-N
Canonical Smiles
CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
Isomers Smiles
C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C
(=O)O)OC2=O)O
Properties
Density
1.307
Melting Point
227℃
Boiling Point
°Cat760mmHg
Refractive Index
81 ° (C=2, MeOH)
Flash Point
138.2°C
Alpha
82.5 o (C=10, ETHANOL)
HS Code
29322980
Safety and Handling
Risk Statements
R36
Safety Statements
S26;S36
HazardClass
5.2
Transport
25kgs
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:346.37438g/mol
  • Molecular Formula:C8H15NS
  • XLogP3-AA:0.2
  • Exact Mass:346.141638
  • Monoisotopic Mass:346.141638
  • Complexity:772
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:104
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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