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202979-51-9 | 3,4-Piperidinediol, 5-(hydroxymethyl)-, (3R,4R,5S)-
CAS No: 202979-51-9 Catalog No: AG0028LX MDL No:MFCD04039582
Product Description
Catalog Number:
AG0028LX
Chemical Name:
3,4-Piperidinediol, 5-(hydroxymethyl)-, (3R,4R,5S)-
CAS Number:
202979-51-9
Molecular Formula:
C6H13NO3
Molecular Weight:
147.1723
MDL Number:
MFCD04039582
IUPAC Name:
(3R,4R,5S)-5-(hydroxymethyl)piperidine-3,4-diol
InChI:
InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5+,6+/m0/s1
InChI Key:
QPYJXFZUIJOGNX-KVQBGUIXSA-N
SMILES:
OC[C@@H]1CNC[C@H]([C@@H]1O)O
Properties
Complexity:
109
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
147.09g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
147.174g/mol
Monoisotopic Mass:
147.09g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
72.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
Literature
| Title | Journal |
|---|---|
| Docking and SAR studies of D- and L-isofagomine isomers as human β-glucocerebrosidase inhibitors. | Bioorganic & medicinal chemistry 20110601 |
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