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138685-81-1 | Thymidine, 3-[(2,2-dimethyl-1-oxopropoxy)methyl]-2',2'-difluoro- (9CI)
CAS No: 138685-81-1 Catalog No: AG00190I MDL No:
Product Description
Catalog Number:
AG00190I
Chemical Name:
Thymidine, 3-[(2,2-dimethyl-1-oxopropoxy)methyl]-2',2'-difluoro- (9CI)
CAS Number:
138685-81-1
Molecular Formula:
C16H22F2N2O7
Molecular Weight:
392.3519
IUPAC Name:
[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate
InChI:
InChI=1S/C16H22F2N2O7/c1-8-5-19(12-16(17,18)10(22)9(6-21)27-12)14(25)20(11(8)23)7-26-13(24)15(2,3)4/h5,9-10,12,21-22H,6-7H2,1-4H3/t9-,10-,12-/m1/s1
InChI Key:
OXKYGVQHIHHLHH-CKYFFXLPSA-N
SMILES:
OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1cc(C)c(=O)n(c1=O)COC(=O)C(C)(C)C
Properties
Complexity:
674
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
392.14g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
392.356g/mol
Monoisotopic Mass:
392.14g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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