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115899-38-2 | Cytidine, 2'-deoxy-5-[3-[(trifluoroacetyl)amino]-1-propyn-1-yl]-
CAS No: 115899-38-2 Catalog No: AG000H26 MDL No:
Product Description
Catalog Number:
AG000H26
Chemical Name:
Cytidine, 2'-deoxy-5-[3-[(trifluoroacetyl)amino]-1-propyn-1-yl]-
CAS Number:
115899-38-2
Molecular Formula:
C14H15F3N4O5
Molecular Weight:
376.2879
IUPAC Name:
N-[3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
InChI:
InChI=1S/C14H15F3N4O5/c15-14(16,17)12(24)19-3-1-2-7-5-21(13(25)20-11(7)18)10-4-8(23)9(6-22)26-10/h5,8-10,22-23H,3-4,6H2,(H,19,24)(H2,18,20,25)/t8-,9+,10+/m0/s1
InChI Key:
OKLUSVKQOCPUNW-IVZWLZJFSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C#CCNC(=O)C(F)(F)F)c(nc1=O)N
Properties
Complexity:
721
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
376.099g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
376.292g/mol
Monoisotopic Mass:
376.099g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
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