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3′-Dephosphoacetyl-CoA

CAT: 0804-HY-CE00934Size: 1 EachDry Ice: NoHazardous: No
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Description
3′-Dephosphoacetyl-CoA (Acetyldephospho-CoA) is a coenzyme A derivative.
CAS Number
31664-34-3
Product Name Alternative
Acetyldephospho-CoA
UNSPSC
12352204
Target
Biochemical Assay Reagents
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Smiles
O[C@H]1[C@@H](O[C@@H]([C@H]1O)COP(OP(OCC(C)(C)[C@@H](O)C(NCCC(NCCSC(C)=O)=O)=O)(O)=O)(O)=O)N2C3=NC=NC(N)=C3N=C2
Molecular Formula
C23H37N7O14P2S
Molecular Weight
729.59
References & Citations
[1]3′-Dephosphoacetyl-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

Acetyl-dephospho-coa

3'-dephospho-acetyl-CoA is a purine ribonucleoside diphosphate.

CAS Number31664-34-3
PubChem CID193680
IUPAC NameS-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
Molecular FormulaC23H37N7O14P2S
Molecular Weight729.6
XLogP-4.5
Topological Polar Surface Area342
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count19
Rotatable Bond Count18
Heavy Atom Count47
Formal Charge0
Complexity1210
SMILES
CC(=O)SCCNC(=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)O)O
InChI
InChI=1S/C23H37N7O14P2S/c1-12(31)47-7-6-25-14(32)4-5-26-21(36)18(35)23(2,3)9-42-46(39,40)44-45(37,38)41-8-13-16(33)17(34)22(43-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-35H,4-9H2,1-3H3,(H,25,32)(H,26,36)(H,37,38)(H,39,40)(H2,24,27,28)/t13-,16-,17-,18+,22-/m1/s1
InChIKey
XEFUABMMGJVHSD-ZSJPKINUSA-N
Chemical Structure
2D Structure
2D structure of Acetyl-dephospho-coa
CAS: 31664-34-3
CID: 193680
Formula: C23H37N7O14P2S
MW: 729.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight729.6
XLogP3-4.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count19
Rotatable Bond Count18
Exact Mass729.15944405
Monoisotopic Mass729.15944405
Topological Polar Surface Area342 Ų
Heavy Atom Count47
Formal Charge0
Complexity1210
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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TXB-00766-013′-Dephosphoacetyl-CoA
TN7604-013-Hydroxybutyryl-CoA
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TYD-02973-013-Methyltricosanoyl-CoA
TYD-02941-013-Hydroxytetracosanoyl-CoA
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