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Acetyl-oxa (dethia) -CoA

CAT: 0931-TYD-04134-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-04134-01Size:10 mg
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CAS Number
2239334-09-7
Target
Others
Related Pathways
Others
Bioactivity
Acetyl-oxa (dethia) -CoA (Acetyl-oxa (dethia) -coenzyme A) is a derivative of coenzyme A.
Smiles
O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCOC(C)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C23H38N7O18P3
Molecular Weight
793.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

acetyl-oxa(dethia)-CoA
CAS Number2239334-09-7
PubChem CID155920455
IUPAC Name2-[3-[[(2R)-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 acetate
Molecular FormulaC23H38N7O18P3
Molecular Weight793.5
XLogP-6.2
Topological Polar Surface Area373
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count20
Heavy Atom Count51
Formal Charge0
Complexity1370
SMILES
CC(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C23H38N7O18P3/c1-12(31)43-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-45-51(41,42)48-50(39,40)44-8-13-17(47-49(36,37)38)16(33)22(46-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKey
YTFJZNGIRMRBLL-ZSJPKINUSA-N
Chemical Structure
2D Structure
2D structure of acetyl-oxa(dethia)-CoA
CAS: 2239334-09-7
CID: 155920455
Formula: C23H38N7O18P3
MW: 793.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight793.5
XLogP3-6.2
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count20
Exact Mass793.14861838
Monoisotopic Mass793.14861838
Topological Polar Surface Area373 Ų
Heavy Atom Count51
Formal Charge0
Complexity1370
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-CE01931Acetyl-oxa (dethia) -CoA
GTR19268871-01Oxa (dethia) -CoA
GTR19268884-01Dethia-CoA
HY-CE00135(2R) -Sulfonatepropionyl-amino (dethia) -CoA
HY-CE00160(2S) -Sulfonatepropionyl-amino (dethia) -CoA
MA-0127Acetyl CoA
JOT-EK1809Mo-01Mouse acetyl-CoA,acetyl-CoA ELISA KIT
E1809Mo-01Mouse acetyl-CoA, acetyl-CoA ELISA KIT
304312Acetyl-CoA Carboxylase
304304Acetyl CoA Carboxylase

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