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(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl acetate

(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl acetate

CAS: 23262-57-9

Formula: C16H20N2O9

SMILES: CC(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)[N+]([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O

IUPAC: (2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl acetate

InChI: InChI=1S/C16H20N2O9/c1-8(20)17-13-15(25-9(2)21)14(22)12(7-19)27-16(13)26-11-5-3-10(4-6-11)18(23)24/h3-6,12-16,19,22H,7H2,1-2H3,(H,17,20)/t12-,13-,14+,15-,16-/m1/s1

Composition: C (50.00%), H (5.25%), N (7.29%), O (37.46%)

Molar Mass: 384.341

Atom Count: 47

Heavy Atom Count: 27

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 5
Exact Mass 384.116880232
Formal Charge 0
FSP3 0.5
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 8
Hydrogen Bond Donor Count 3
InChIKey USHWODHGXQXCCH-OXGONZEZSA-N
Lipinski's Rule of Five 1
Molar Refractivity 86.76
Topological Polar Surface Area 157.46
Polarizability 34.77
Ring Count 2
Rotatable Bond Count 7

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