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168567-91-7 | α-D-arabino-2-Hexulopyranosononitrile, 2-azido-2-deoxy-, 3,4,5-triacetate (9CI)
CAS No: 168567-91-7 Catalog No: AG001Y54 MDL No:
Product Description
Catalog Number:
AG001Y54
Chemical Name:
α-D-arabino-2-Hexulopyranosononitrile, 2-azido-2-deoxy-, 3,4,5-triacetate (9CI)
CAS Number:
168567-91-7
Molecular Formula:
C12H14N4O7
Molecular Weight:
326.2622
IUPAC Name:
[(3R,4R,5S,6S)-4,5-diacetyloxy-6-azido-6-cyanooxan-3-yl] acetate
InChI:
InChI=1S/C12H14N4O7/c1-6(17)21-9-4-20-12(5-13,15-16-14)11(23-8(3)19)10(9)22-7(2)18/h9-11H,4H2,1-3H3/t9-,10-,11+,12+/m1/s1
InChI Key:
MNQOBHCPCLXJGP-WYUUTHIRSA-N
SMILES:
[N-]=[N+]=N[C@@]1(C#N)OC[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
Properties
Complexity:
606
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
326.086g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
326.265g/mol
Monoisotopic Mass:
326.086g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.5
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