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Home > Fluorides > 177956-38-6
177956-38-6 | Cytidine 5'-(trihydrogen diphosphate), 2'-deoxy-2'-(fluoromethylene)-, (2'E)-
CAS No: 177956-38-6 Catalog No: AG0025NI MDL No:
Product Description
Catalog Number:
AG0025NI
Chemical Name:
Cytidine 5'-(trihydrogen diphosphate), 2'-deoxy-2'-(fluoromethylene)-, (2'E)-
CAS Number:
177956-38-6
Molecular Formula:
C10H14FN3O10P2
Molecular Weight:
417.1782
IUPAC Name:
[(2R,3S,4E,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethylidene)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
InChI:
InChI=1S/C10H14FN3O10P2/c11-3-5-8(15)6(4-22-26(20,21)24-25(17,18)19)23-9(5)14-2-1-7(12)13-10(14)16/h1-3,6,8-9,15H,4H2,(H,20,21)(H2,12,13,16)(H2,17,18,19)/b5-3+/t6-,8+,9-/m1/s1
InChI Key:
VUPKAWMDMNMTNL-ASKVSEFXSA-N
SMILES:
F/C=C/1\[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(OP(=O)(O)O)O
Properties
Complexity:
764
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
1
Exact Mass:
417.014g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
417.179g/mol
Monoisotopic Mass:
417.014g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
201A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-5
Literature
| Title | Journal |
|---|---|
| Theoretical studies on the mechanism of inhibition of Ribonucleotide Reductase by (E)-2'-Fluoromethylene-2'-deoxycitidine-5'-diphosphate. | Journal of the American Chemical Society 20030521 |
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