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1196465-02-7 | 2,3,4,5-Piperidinetetrol, 6-(hydroxymethyl)-, 2-(hydrogen sulfite), (3R,4S,5S,6R)-
CAS No: 1196465-02-7 Catalog No: AG000PEN MDL No:
Product Description
Catalog Number:
AG000PEN
Chemical Name:
2,3,4,5-Piperidinetetrol, 6-(hydroxymethyl)-, 2-(hydrogen sulfite), (3R,4S,5S,6R)-
CAS Number:
1196465-02-7
Molecular Formula:
C6H13NO7S
Molecular Weight:
243.2349
IUPAC Name:
[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-yl] hydrogen sulfite
InChI:
InChI=1S/C6H13NO7S/c8-1-2-3(9)4(10)5(11)6(7-2)14-15(12)13/h2-11H,1H2,(H,12,13)/t2?,3-,4?,5-,6?/m0/s1
InChI Key:
RJNDHIKHLAMWHE-ZNUJPQJNSA-N
SMILES:
OCC1NC(OS(=O)O)[C@H](C([C@H]1O)O)O
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
243.041g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
243.23g/mol
Monoisotopic Mass:
243.041g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
159A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.5
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