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1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione structure

CAS No:
1146-79-8
Formula:
C12H18N4O2
Chemical Name:
1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
Synonyms:
1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione; 7-Isoamyltheophylline; 7-Isopentyltheophylline; Theophylline,7-isopentyl;

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1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione Basic Attributes

Molecular Weight：

250.29700

Exact Mass：

250.14297583 g/mol

DSSTox ID：

DTXSID40150795

Characteristics

PSA：

61.82000

XLogP3：

0.47980

Density：

1.27g/cm3

Boiling Point：

434.2ºC

Flash Point：

216.4ºC

Refractive Index：

1.613

Vapor Pressure：

9.63E-08mmHg at 25°C

Computed Properties

Molecular Weight:250.30
XLogP3:1.2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:250.14297583
Monoisotopic Mass:250.14297583
Topological Polar Surface Area:58.4
Heavy Atom Count:18
Complexity:358
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

Basic Attributes
Characteristics
Computed Properties

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