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16:0 Coenzyme A-d4

CAT: 0804-HY-146926SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-146926SSize:1 mg
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Description
16:0 Coenzyme A-d4 is deuterium labeled 16:0 Coenzyme A.
CAS Number
2260670-64-0
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Purity
99.9
Solubility
10 mM in DMSO
Smiles
O[C@H]1[C@](O[C@@H]([C@H]1OP(O)([O-])=O)COP(OP(OCC(C)(C)[C@@H](O)C(NCCC(NCCSC(CCCCCCCCCC([2H])([2H])C([2H])([2H])CCCC)=O)=O)=O)([O-])=O)([O-])=O)([H])N2C3=NC=NC(N)=C3N=C2.[NH4+].[NH4+].[NH4+]
Molecular Formula
C37H71D4N10O17P3S
Molecular Weight
1061.06
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-223.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

16:0 Coenzyme A-d4
CAS Number2260670-64-0
PubChem CID164516980
IUPAC Nametriazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(11,11,12,12-tetradeuteriohexadecanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
Molecular FormulaC37H75N10O17P3S
Molecular Weight1061.1
Topological Polar Surface Area400
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count34
Heavy Atom Count68
Formal Charge0
Complexity1600
SMILES
[2H]C([2H])(CCCC)C([2H])([2H])CCCCCCCCCC(=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)OP(=O)(O)[O-])O.[NH4+].[NH4+].[NH4+]
InChI
InChI=1S/C37H66N7O17P3S.3H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44;;;/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52);3*1H3/t26-,30-,31-,32+,36-;;;/m1.../s1/i7D2,8D2;;;
InChIKey
VJXJWGKNGIGUQX-GJVVMUCVSA-N
Chemical Structure
2D Structure
2D structure of 16:0 Coenzyme A-d4
CAS: 2260670-64-0
CID: 164516980
Formula: C37H75N10O17P3S
MW: 1061.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1061.1
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count34
Exact Mass1060.44963011
Monoisotopic Mass1060.44963011
Topological Polar Surface Area400 Ų
Heavy Atom Count68
Formal Charge0
Complexity1600
Isotope Atom Count4
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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