[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propan-2-ylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
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![[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propan-2-ylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/d8e4f52fa27e4953a368e4a0ed622d38.png "[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propan-2-ylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate")
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propan-2-ylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
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CAS No:
70019-69-1
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Formula:
C24H42N7O16P3S
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Chemical Name:
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propan-2-ylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
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Synonyms:
Propyl coenzyme A;70019-69-1;Coenzyme A, S-propyl-;SCHEMBL20215003;DTXSID30990263;S-propyl-CoA; (Acyl-CoA); [M+H]+;;9-{5-O-[{[(3,4-Dihydroxy-4-{[3-hydroxy-3-({2-[(propan-2-yl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-am
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CAS No:
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propan-2-ylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate Basic Attributes
809.6 g/mol
809.16216044 g/mol
Computed Properties
Molecular Weight:809.6
XLogP3:-4.6
Hydrogen Bond Donor Count:9
Hydrogen Bond Acceptor Count:21
Rotatable Bond Count:20
Exact Mass:809.16216044
Monoisotopic Mass:809.16216044
Topological Polar Surface Area:372
Heavy Atom Count:51
Complexity:1330
Undefined Atom Stereocenter Count:5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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