7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Basic Information

View in Editor

CAS Number

69975-86-6

Molecular Formula

C11H14N4O4

Molecular Weight

266.26 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

142.0 to 146.0 deg-C

Boiling Point

409.46°C (rough estimate)

Density

1.2896 (rough estimate)

Flash Point

505.2 ºC at 760 mmHg

Refractive Index

1.6000 (estimate)

SMILES

View in Editor

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3

InChI

InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

InChIKey

HWXIGFIVGWUZAO-UHFFFAOYSA-N

LogP

-1.1933999999999994

Topological Polar Surface Area

80.28 Å²

Hydrogen Bond Donor/Acceptor

0 / 8

Complexity

398

Safety Information

View Safety Information

GHS Hazard Pictograms

H301

Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

Toxicity

LD50 in mice (mg/kg): 841 orally; 215.6 i.v.; in rats: 1022.4 orally, 445 i.p. (Franzone)

Synonyms & References

English

7-((1,3-dioxolan-2-yl)methyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Theophylline, 7-(1,3-dioxolan-2-ylmethyl)-
ABC-12/3
DOXOFYLLINE [WHO-DD]
NSC 759645
SCHEMBL37963
Doxofylline [USAN:INN]
CCG-213050
Dioxyfilline
Ventax
7-(1,3-Dioxolan-2-ylmethyl)theophylline
DOXOFYLLINE [INN]
SR-01000789760-2
Tox21 111577
7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione
Doxofylline (USAN/INN)
ABC-1213
7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-1H-purine-2,6-dione
DOXOFYLLINE [MART.]
DS-7424
DO-309
BRN 0561195
NSC759645
2-(7'-Theophyllinemethyl)-1,3-dioxolane
7-((1,3-dioxolan-2-yl)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
HMS3714M21
Pharmakon1600-01502358
AKOS005535592
EINECS 274-239-6
SMR000543614
7UH

MDL Number

MFCD00865218

FAQ

What is 7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 69975-86-6)?

7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 69975-86-6) is a nucleoside analog with a complex chemical structure containing a purine ring modified by a 1,3-dioxolan-2-ylmethyl group. It is a white crystalline solid with high solubility in polar solvents and exhibits basic properties due to its nitrogen-containing framework. This compound is primarily used as an intermediate in pharmaceutical research.

What are the main uses of 7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 69975-86-6)?

The primary application of 7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 69975-86-6) is as a synthetic intermediate in pharmaceutical development, particularly for antiviral drug synthesis. It is also used in research for nucleic acid-related studies and may find industrial applications in chemical manufacturing processes requiring purine derivatives.

Is 7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 69975-86-6) safe?

7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 69975-86-6) is generally considered safe in controlled laboratory settings when handled properly. However, it may pose toxicity risks if inhaled or ingested, so use of protective equipment and proper ventilation is recommended. Safety standards emphasize adherence to chemical handling protocols to ensure minimal exposure.

How should 7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 69975-86-6) be stored?

This compound should be stored in a cool, dry place (ideally below 25°C), protected from light, and in a sealed container to prevent moisture ingress. It is stable under standard storage conditions but may degrade if exposed to high humidity or extreme temperatures. Proper storage ensures its integrity for pharmaceutical and research applications.