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88946-05-8 | Thymidine, 5'-O-(5,5-difluoro-2-oxido-1,3,2-dioxaphosphorinan-2-yl)-
CAS No: 88946-05-8 Catalog No: AG0047JA MDL No:
Product Description
Catalog Number:
AG0047JA
Chemical Name:
Thymidine, 5'-O-(5,5-difluoro-2-oxido-1,3,2-dioxaphosphorinan-2-yl)-
CAS Number:
88946-05-8
Molecular Formula:
C13H17F2N2O8P
Molecular Weight:
398.2532
IUPAC Name:
1-[5-[(5,5-difluoro-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C13H17F2N2O8P/c1-7-3-17(12(20)16-11(7)19)10-2-8(18)9(25-10)4-22-26(21)23-5-13(14,15)6-24-26/h3,8-10,18H,2,4-6H2,1H3,(H,16,19,20)
InChI Key:
MZUINKZYWPJZQY-UHFFFAOYSA-N
SMILES:
O[C@H]1C[C@@H](O[C@@H]1COP1(=O)OCC(CO1)(F)F)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
673
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.069g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
398.256g/mol
Monoisotopic Mass:
398.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
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