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1,3-dimethyl-7-[[(2S)-1-oxo-1,3-dithiolan-2-yl]methyl]purine-2,6-dione

1,3-dimethyl-7-[[(2S)-1-oxo-1,3-dithiolan-2-yl]methyl]purine-2,6-dione structure

CAS No:
116763-38-3
Formula:
C11H14N4O3S2
Chemical Name:
1,3-dimethyl-7-[[(2S)-1-oxo-1,3-dithiolan-2-yl]methyl]purine-2,6-dione
Synonyms:
cis-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide; trans-7-(1,3-dithiolan-2-ylmethyl)theophylline-1S-oxide; 1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-,S-oxide,cis; cis-3,7-Dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-1H-purine-2,6-dione S-oxide;

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1,3-dimethyl-7-[[(2S)-1-oxo-1,3-dithiolan-2-yl]methyl]purine-2,6-dione Basic Attributes

Molecular Weight：

314.38400

Exact Mass：

314.05073267

Characteristics

PSA：

123.40000

XLogP3：

0.12100

Density：

1.76g/cm3

Boiling Point：

685.3ºC

Flash Point：

368.3ºC

Refractive Index：

1.835

Vapor Pressure：

1.24E-18mmHg at 25°C

Computed Properties

Molecular Weight:314.4
XLogP3:-0.9
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:2
Exact Mass:314.05073267
Monoisotopic Mass:314.05073267
Topological Polar Surface Area:120
Heavy Atom Count:20
Complexity:475
Defined Atom Stereocenter Count:1
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 1,3-dimethyl-7-[[(2S)-1-oxo-1,3-dithiolan-2-yl]methyl]purine-2,6-dione

Basic Attributes
Characteristics
Computed Properties

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