[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phosphonooxyphosphoryl]oxy-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]phosphonamidic acid
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![[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phosphonooxyphosphoryl]oxy-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]phosphonamidic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/746ced58d8a648f185d01b68cff9f12c.png "[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phosphonooxyphosphoryl]oxy-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]phosphonamidic acid")
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phosphonooxyphosphoryl]oxy-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]phosphonamidic acid
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CAS No:
75795-00-5
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Formula:
C20H29ClN7O11P3
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Chemical Name:
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phosphonooxyphosphoryl]oxy-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]phosphonamidic acid
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Synonyms:
4-(N-2-chloroethyl-N-methylamino)benzyl-gamma-amide dATP;CEMABGA-dATP;dATP gamma-4-(N-2-chloroethyl-N-methylamino)benzylamidate;75795-00-5;Cemabga-datp;4-(N-2-Chloroethyl-N-methylamino)benzyl-gamma-amide datp;Datp gamma-4-(N-2-chloroethyl-N-methylamino)benzylamidate;DTXSID40997187;9-{5-O-[({[({4-[(2-Chloroethyl)(methyl)amino]phenyl}methyl)amino](hydroxy)phosphoryl}oxy)(phosphonooxy)phosphoryl]-2-deoxypentofuranosyl}-9H-purin-6-amine;Adenosine 5'-(trihydrogen diphosphate), 2'-deoxy-, monoanhydride with ((4-((2-chloroethyl)methylamino)phenyl)methyl)phosphoramidic acid
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CAS No:
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phosphonooxyphosphoryl]oxy-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]phosphonamidic acid Basic Attributes
671.9 g/mol
671.0826435 g/mol
Computed Properties
Molecular Weight:671.9
XLogP3:-1.9
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:17
Rotatable Bond Count:14
Exact Mass:671.0826435
Monoisotopic Mass:671.0826435
Topological Polar Surface Area:254
Heavy Atom Count:42
Complexity:1040
Defined Atom Stereocenter Count:3
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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