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7-[2-(1-hydroxybutan-2-ylamino)ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(1-hydroxybutan-2-ylamino)ethyl]-1,3-dimethylpurine-2,6-dione structure

CAS No:
108940-62-1
Formula:
C13H21N5O3
Chemical Name:
7-[2-(1-hydroxybutan-2-ylamino)ethyl]-1,3-dimethylpurine-2,6-dione
Synonyms:
1H-Purine-2,6-dione,3,7-dihydro-7-[2-[[1-(hydroxymethyl)propyl]amino]ethyl]-1,3-dimethyl; HBAET; 7-{2-[(1-hydroxybutan-2-yl)amino]ethyl}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione; 7-(2-(1-Hydroxy-2-butylamino)ethyl)theophylline;

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7-[2-(1-hydroxybutan-2-ylamino)ethyl]-1,3-dimethylpurine-2,6-dione Basic Attributes

Molecular Weight：

295.33800

Exact Mass：

295.16443955 g/mol

Characteristics

PSA：

94.08000

XLogP3：

-0.81490

Density：

1.36g/cm3

Boiling Point：

551.4ºC

Flash Point：

287.3ºC

Refractive Index：

1.635

Vapor Pressure：

5.42E-13mmHg at 25°C

Drug Information

MeSH Entry Terms：

7-(2-(1-hydroxy-2-butylamino)ethyl)theophylline

Computed Properties

Molecular Weight:295.34
XLogP3:-0.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:6
Exact Mass:295.16443955
Monoisotopic Mass:295.16443955
Topological Polar Surface Area:90.7
Heavy Atom Count:21
Complexity:405
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 7-[2-(1-hydroxybutan-2-ylamino)ethyl]-1,3-dimethylpurine-2,6-dione

Basic Attributes
Characteristics
Drug Information
Computed Properties

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