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9-[(2R,6R)-4-fluoro-6-(hydroxymethyl)-5-oxo-2H-pyran-2-yl]-1,3-dimethylpurine-2,6-dione

9-[(2R,6R)-4-fluoro-6-(hydroxymethyl)-5-oxo-2H-pyran-2-yl]-1,3-dimethylpurine-2,6-dione structure

CAS No:
142270-03-9
Formula:
C13H13FN4O5
Chemical Name:
9-[(2R,6R)-4-fluoro-6-(hydroxymethyl)-5-oxo-2H-pyran-2-yl]-1,3-dimethylpurine-2,6-dione
Synonyms:
Dfh-theophylline;

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9-[(2R,6R)-4-fluoro-6-(hydroxymethyl)-5-oxo-2H-pyran-2-yl]-1,3-dimethylpurine-2,6-dione Basic Attributes

Molecular Weight：

324.26500

Exact Mass：

324.08699769

DSSTox ID：

DTXSID50161993

Characteristics

PSA：

108.35000

XLogP3：

-1.25410

Density：

1.7g/cm3

Boiling Point：

643ºC at 760 mmHg

Flash Point：

342.7ºC

Refractive Index：

1.706

Vapor Pressure：

2.07E-17mmHg at 25°C

Drug Information

MeSH Entry Terms：

7-(3-deoxy-3-fluoro-beta-D-glycero-hex-2-enopyranosyl-4-ulose)theophylline

Computed Properties

Molecular Weight:324.26
XLogP3:-0.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:2
Exact Mass:324.08699769
Monoisotopic Mass:324.08699769
Topological Polar Surface Area:105
Heavy Atom Count:23
Complexity:597
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 9-[(2R,6R)-4-fluoro-6-(hydroxymethyl)-5-oxo-2H-pyran-2-yl]-1,3-dimethylpurine-2,6-dione

Basic Attributes
Characteristics
Drug Information
Computed Properties

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