 Home > Encyclopedia > S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] oct-2-ynethioate

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] oct-2-ynethioate

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] oct-2-ynethioate structure

CAS No:
96448-59-8
Formula:
C29H46N7O17P3S
Chemical Name:
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] oct-2-ynethioate
Synonyms:
2-octynoyl-CoA;2-octynoyl-coenzyme A;coenzyme A, 2-octynoyl-;2-Octynoyl-coa;96448-59-8;Coenzyme A, 2-octynoyl-;2-Octynoyl-coenzyme A;Coenzyme A, S-2-octynoate;DTXSID10914503;2-Octynoyl-CoA; (Acyl-CoA); [M+H]+;;9-{5-O-[{[(3,4-Dihydroxy-4-{[3-hydroxy-3-({2-[(oct-2-ynoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-am

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S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] oct-2-ynethioate Basic Attributes

Molecular Weight：

889.7 g/mol

Exact Mass：

889.18837519 g/mol

Characteristics

PSA：

389 Å²

Drug Information

MeSH Entry Terms：

2-octynoyl-CoA

Computed Properties

Molecular Weight:889.7
XLogP3:-2.6
Hydrogen Bond Donor Count:9
Hydrogen Bond Acceptor Count:22
Rotatable Bond Count:23
Exact Mass:889.18837519
Monoisotopic Mass:889.18837519
Topological Polar Surface Area:389
Heavy Atom Count:57
Complexity:1600
Undefined Atom Stereocenter Count:5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] oct-2-ynethioate

Basic Attributes
Characteristics
Drug Information
Computed Properties

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