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CID 56669504

PubChem CID
56669504
Structure
CID 56669504_small.png
Molecular Formula
Status
Non-live
Molecular Weight
312.30 g/mol
Dates
  • Create:
    2012-03-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 56669504.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(fluoromethyl)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol

2.1.2 InChI

InChI=1S/C13H17FN4O4/c1-15-7-2-3-16-11-9(7)17-6-18(11)12-10(20)13(21,5-14)8(4-19)22-12/h2-3,6,8,10,12,19-21H,4-5H2,1H3,(H,15,16)

2.1.3 InChIKey

MWBMZDORHKXXMQ-UHFFFAOYSA-N

2.1.4 SMILES

CNC1=C2C(=NC=C1)N(C=N2)C3C(C(C(O3)CO)(CF)O)O

2.2 Molecular Formula

C13H17FN4O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
312.30 g/mol
Property Name
XLogP3-AA
Property Value
-0.8
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
312.12338320 g/mol
Property Name
Monoisotopic Mass
Property Value
312.12338320 g/mol
Property Name
Topological Polar Surface Area
Property Value
113A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
406
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
4
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS