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2-{[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

2-{[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

CAS: 1114-41-6

Formula: C9H17NO7

SMILES: CC(O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(O)=O

IUPAC: 2-{[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

InChI: InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3?,4-,5-,6+,7-,9+/m1/s1

Composition: C (43.03%), H (6.82%), N (5.58%), O (44.58%)

Molar Mass: 251.235

Atom Count: 34

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 0
Asymmetric Atom Count 6
Exact Mass 251.100501891
Formal Charge 0
FSP3 0.89
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 8
Hydrogen Bond Donor Count 5
InChIKey MSFSPUZXLOGKHJ-KDBDHQKJSA-N
Lipinski's Rule of Five 1
Molar Refractivity 52.91
Topological Polar Surface Area 142.47
Polarizability 22.16
Ring Count 1
Rotatable Bond Count 4

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