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AMP-Deoxynojirimycin - Solution in ethanol

CAT: 0926-MA31098-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MA31098-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
216758-20-2
Synonyms
AMP-dNM; N- (5-Adamantane-1-yl-methoxy-pentyl) -deoxynojirimycin; Adamantane-pentyl-dNM
MDL Number
MFCD01863330
Smiles
C1[C@@H] ([C@H] ([C@@H] ([C@H] (N1CCCCCOCC23CC4CC (C2) CC (C4) C3) CO) O) O) O
Molecular Formula
C22H39NO5
Molecular Weight
397.55 g/mol
Controlled
No

Chemical Information

AMP-Deoxynojirimycin
CAS Number216758-20-2
PubChem CID9822159
IUPAC Name(2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Molecular FormulaC22H39NO5
Molecular Weight397.5
XLogP1.9
Topological Polar Surface Area93.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity474
SMILES
C1[C@@H]([C@H]([C@@H]([C@H](N1CCCCCOCC23CC4CC(C2)CC(C4)C3)CO)O)O)O
InChI
InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19+,20-,21-,22?/m1/s1
InChIKey
XVYLNHVEAOOEGI-FAIWKWDXSA-N
Chemical Structure
2D Structure
2D structure of AMP-Deoxynojirimycin
CAS: 216758-20-2
CID: 9822159
Formula: C22H39NO5
MW: 397.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.5
XLogP31.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass397.28282334
Monoisotopic Mass397.28282334
Topological Polar Surface Area93.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity474
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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