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Home > Fluorides > 163668-80-2
163668-80-2 | Inosine, 2'-deoxy-6-O-(pentafluorophenyl)- (9CI)
CAS No: 163668-80-2 Catalog No: AG001UAB MDL No:
Product Description
Catalog Number:
AG001UAB
Chemical Name:
Inosine, 2'-deoxy-6-O-(pentafluorophenyl)- (9CI)
CAS Number:
163668-80-2
Molecular Formula:
C16H11F5N4O4
Molecular Weight:
418.2750
IUPAC Name:
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]oxolan-3-ol
InChI:
InChI=1S/C16H11F5N4O4/c17-8-9(18)11(20)14(12(21)10(8)19)29-16-13-15(22-3-23-16)25(4-24-13)7-1-5(27)6(2-26)28-7/h3-7,26-27H,1-2H2/t5-,6+,7+/m0/s1
InChI Key:
QOADHVVCYMEYIM-RRKCRQDMSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2Oc1c(F)c(F)c(c(c1F)F)F
Properties
Complexity:
569
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
418.07g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
418.28g/mol
Monoisotopic Mass:
418.07g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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