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CID 146016514

PubChem CID
146016514
Structure
CID 146016514_small.png
Molecular Formula
Status
Non-live
Molecular Weight
1605.5 g/mol
Dates
  • Create:
    2020-04-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 146016514.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(hydroxymethyl)oxane-2,3,4,5-tetrol;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

2.1.2 InChI

InChI=1S/4C8H15NO6.4C6H12O6/c4*1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;4*7-1-2-3(8)4(9)5(10)6(11)12-2/h4*4-8,10,12-14H,2H2,1H3,(H,9,11);4*2-11H,1H2

2.1.3 InChIKey

FFEYZQBRKALONU-UHFFFAOYSA-N

2.1.4 SMILES

CC(=O)NC1C(C(C(OC1O)CO)O)O.CC(=O)NC1C(C(C(OC1O)CO)O)O.CC(=O)NC1C(C(C(OC1O)CO)O)O.CC(=O)NC1C(C(C(OC1O)CO)O)O.C(C1C(C(C(C(O1)O)O)O)O)O.C(C1C(C(C(C(O1)O)O)O)O)O.C(C1C(C(C(C(O1)O)O)O)O)O.C(C1C(C(C(C(O1)O)O)O)O)O

2.2 Molecular Formula

C56H108N4O48

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1605.5 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
40
Property Name
Hydrogen Bond Acceptor Count
Property Value
48
Property Name
Rotatable Bond Count
Property Value
12
Property Name
Exact Mass
Property Value
1604.6133012 g/mol
Property Name
Monoisotopic Mass
Property Value
1604.6133012 g/mol
Property Name
Topological Polar Surface Area
Property Value
919 A^2
Property Name
Heavy Atom Count
Property Value
108
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
386
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
40
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
8
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS