8-BROMO-7-(2,3-DIHYDROXYPROPYL)-1,3-DIMETHYL-2,3,6,7-TETRAHYDRO-1H-2,6-PURINEDIONE
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8-BROMO-7-(2,3-DIHYDROXYPROPYL)-1,3-DIMETHYL-2,3,6,7-TETRAHYDRO-1H-2,6-PURINEDIONE
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CAS No:
111038-24-5
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Formula:
C10H13BrN4O4
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Chemical Name:
8-BROMO-7-(2,3-DIHYDROXYPROPYL)-1,3-DIMETHYL-2,3,6,7-TETRAHYDRO-1H-2,6-PURINEDIONE
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Synonyms:
7-(2,3-Dihydroxypropyl)-8-bromotheophylline;BRN 0309839;3,7-Dihydro-8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-1H-purine-2,6-dione;1H-Purine-2,6-dione, 3,7-dihydro-8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-;8-Bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione;1H-Purine-2,6-dione,8-bromo-7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-;8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-2,6-purinedione;ACMC-20mdxc;Oprea1_069691;Oprea1_340672
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CAS No:
8-BROMO-7-(2,3-DIHYDROXYPROPYL)-1,3-DIMETHYL-2,3,6,7-TETRAHYDRO-1H-2,6-PURINEDIONE Basic Attributes
333.14
332.012
2933990090
Characteristics
98.9
-0.8
1.91±0.1 g/cm3(Predicted)
152-154 °C(Solv: methanol (67-56-1))
603.7±65.0 °C(Predicted)
318.9ºC
1.726
2.01E-15mmHg at 25°C
Computed Properties
Molecular Weight:333.14
XLogP3:-0.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:3
Exact Mass:332.01202
Monoisotopic Mass:332.01202
Topological Polar Surface Area:98.9
Heavy Atom Count:19
Complexity:396
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
8-BROMO-7-(2,3-DIHYDROXYPROPYL)-1,3-DIMETHYL-2,3,6,7-TETRAHYDRO-1H-2,6-PURINEDIONE
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