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7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione structure

CAS No:
116763-36-1
Formula:
C11H14N4O2S2
Chemical Name:
7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
Synonyms:
Nestifyllinum [INN-Latin]; Abc 99; 7-(1,3-Dithiolan-2-ylmethyl)-1,3-dimethylxanthine; Nestifylline [INN]; 3,7-Dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-1H-purine-2,6-dione; Nestifylline; 7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione; 7-(1,3-dithiolan-2-ylmethyl)theophylline; Nestifilina [INN-Spanish];Expand

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7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione Basic Attributes

Molecular Weight：

298.38400

Exact Mass：

298.05581805 g/mol

UNII：

52915ASM3D

DSSTox ID：

DTXSID40151505

Characteristics

PSA：

112.42000

XLogP3：

0.23980

Density：

1.62g/cm3

Boiling Point：

559.9ºC

Flash Point：

292.4ºC

Refractive Index：

1.788

Vapor Pressure：

1.45E-12mmHg at 25°C

Drug Information

MeSH Entry Terms：

7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylxanthine

Computed Properties

Molecular Weight:298.4
XLogP3:0.7
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:298.05581805
Monoisotopic Mass:298.05581805
Topological Polar Surface Area:109
Heavy Atom Count:19
Complexity:402
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

Basic Attributes
Characteristics
Drug Information
Computed Properties

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