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1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]purine-2,6-dione

1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]purine-2,6-dione structure

CAS No:
137046-51-6
Formula:
C14H17N7O4
Chemical Name:
1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]purine-2,6-dione
Synonyms:
7-<4-(2-nitroimidazol-1-yl)butyl>theophylline; NITP; 7-(4'-(2-Nitroimidazole-1-yl)butyl)theophylline; 7-(4-(2-(Hydroxy(oxido)amino)-1H-imidazol-1-yl)butyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione; 1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-(4-(2-nitro-1H-imidazol-1-yl)butyl);

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1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]purine-2,6-dione Basic Attributes

Molecular Weight：

347.32900

Exact Mass：

347.13420205 g/mol

NSC Number：

656834

Characteristics

PSA：

125.46000

XLogP3：

0.54200

Density：

1.55g/cm3

Boiling Point：

665.2ºC

Flash Point：

356.1ºC

Refractive Index：

1.721

Vapor Pressure：

1.46E-17mmHg at 25°C

Drug Information

MeSH Entry Terms：

7-(4'-(2-nitroimidazole-1-yl)butyl)theophylline

Computed Properties

Molecular Weight:347.33
XLogP3:0.1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:347.13420205
Monoisotopic Mass:347.13420205
Topological Polar Surface Area:122
Heavy Atom Count:25
Complexity:554
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 1,3-dimethyl-7-[4-(2-nitroimidazol-1-yl)butyl]purine-2,6-dione

Basic Attributes
Characteristics
Drug Information
Computed Properties

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