(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(3-iodopyridin-1-ium-1-yl)oxolan-3-olate
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![(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(3-iodopyridin-1-ium-1-yl)oxolan-3-olate structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/2835b5d121a34be2b0a0f89a33a6bebe.png "(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(3-iodopyridin-1-ium-1-yl)oxolan-3-olate")
(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(3-iodopyridin-1-ium-1-yl)oxolan-3-olate
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CAS No:
56541-70-9
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Formula:
C20H25IN6O13P2
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Chemical Name:
(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(3-iodopyridin-1-ium-1-yl)oxolan-3-olate
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Synonyms:
3-INAD;3-iodopyridine-adenine dinucleotide;3-Iodopyridine-adenine dinucleotide;3-Inad;56541-70-9;Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-iodo-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt
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CAS No:
(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-2-(3-iodopyridin-1-ium-1-yl)oxolan-3-olate Basic Attributes
746.3 g/mol
745.99996 g/mol
Computed Properties
Molecular Weight:746.3
XLogP3:-3
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:17
Rotatable Bond Count:10
Exact Mass:745.99996
Monoisotopic Mass:745.99996
Topological Polar Surface Area:278
Heavy Atom Count:42
Complexity:1040
Defined Atom Stereocenter Count:8
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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