[(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
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![[(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/22032f67690949898492e34f7af86620.png "[(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate")
[(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
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CAS No:
115678-78-9
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Formula:
C14H18BrN5O12P2S
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Chemical Name:
[(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
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Synonyms:
8-((4-bromo-2,3-dioxobutyryl)thio)adenosine 5'diphosphate;8-BDB-TADP;115678-78-9;8-Bdb-tadp;DTXSID40921785;8-((4-Bromo-2,3-dioxobutyryl)thio)adenosine 5'diphosphate;8-[(4-Bromo-2,3-dioxobutyl)thio]adenosine 5'-diphosphoric acid;Adenosine 5'-(trihydrogen diphosphate), 8-((4-bromo-2,3-dioxobutyl)thio)-;((2R,3S,4R,5R)-5-(6-Amino-8-((4-bromo-2,3-dioxobutyl)thio)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl trihydrogen diphosphate;8-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-9-{5-O-[hydroxy(phosphonooxy)phosphoryl]pentofuranosyl}-9H-purin-6-amine
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CAS No:
[(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate Basic Attributes
622.2 g/mol
620.93313 g/mol
Computed Properties
Molecular Weight:622.2
XLogP3:-3.6
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:17
Rotatable Bond Count:11
Exact Mass:620.93313
Monoisotopic Mass:620.93313
Topological Polar Surface Area:292
Heavy Atom Count:35
Complexity:902
Defined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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