Acetyl-Coenzyme A

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

CAS: 102029-73-2

Molecular Formula	`C23H38N7O17P3S`
Molecular Weight	809.6 g/mol
LogP	-5.6
Topological Polar Surface Area	389.0 A2
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	22
Rotatable Bonds	20
Exact Mass	809.1258
Heavy Atoms	51
Complexity	1380.0

Chemical Identifiers

CAS Number	102029-73-2
SMILES	`CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O`
InChIKey	`ZSLZBFCDCINBPY-KMYLAXNMSA-N`

📖 Product Overview

Acetyl-Coenzyme A (CAS: 102029-73-2) is a chemical compound with molecular formula C23H38N7O17P3S and molecular weight 809.6 g/mol. Its IUPAC systematic name is S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate. LogP -5.6 Topological Polar Surface Area 389.0 A2 Hydrogen Bond Donors 9 Hydrogen Bond Acceptors 22 Rotatable Bonds 20 Exact Mass 809.1258 Heavy Atoms 51 Complexity 1380.0 InChI Key: ZSLZBFCDCINBPY-KMYLAXNMSA-N. SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O.

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