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Azo Coenzyme A ammonium

CAT: 0931-TYD-04207-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-04207-01Size:10 mg
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CAS Number
2260670-58-2
Target
Others
Related Pathways
Others
Bioactivity
Azo Coenzyme A ammonium is a derivative of coenzyme A.
Smiles
O[C@H]1[C@@H](O[C@@H]([C@H]1OP([O-])(O)=O)COP(OP(OCC(C)(C)[C@@H](O)C(NCCC(NCCSC(CCCC2=CC=C(C=C2)/N=N/C3=CC=C(C=C3)CCCC)=O)=O)=O)([O-])=O)([O-])=O)N4C5=NC=NC(N)=C5N=C4.[NH4+].[NH4+].[NH4+]
Molecular Formula
C41H67N12O17P3S
Molecular Weight
1125.03
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

triazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
CAS Number2260670-58-2
PubChem CID172897743
IUPAC Nametriazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
Molecular FormulaC41H67N12O17P3S
Molecular Weight1125.0
Topological Polar Surface Area425
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count24
Rotatable Bond Count29
Heavy Atom Count74
Formal Charge0
Complexity1880
SMILES
CCCCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)[O-])O.[NH4+].[NH4+].[NH4+]
InChI
InChI=1S/C41H58N9O17P3S.3H3N/c1-4-5-7-26-10-14-28(15-11-26)48-49-29-16-12-27(13-17-29)8-6-9-32(52)71-21-20-43-31(51)18-19-44-39(55)36(54)41(2,3)23-64-70(61,62)67-69(59,60)63-22-30-35(66-68(56,57)58)34(53)40(65-30)50-25-47-33-37(42)45-24-46-38(33)50;;;/h10-17,24-25,30,34-36,40,53-54H,4-9,18-23H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58);3*1H3/t30-,34-,35-,36+,40-;;;/m1.../s1
InChIKey
GJUKUGGDJXUDCR-VDRJULEJSA-N
Chemical Structure
2D Structure
2D structure of triazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
CAS: 2260670-58-2
CID: 172897743
Formula: C41H67N12O17P3S
MW: 1125.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1125.0
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count24
Rotatable Bond Count29
Exact Mass1124.36807088
Monoisotopic Mass1124.36807088
Topological Polar Surface Area425 Ų
Heavy Atom Count74
Formal Charge0
Complexity1880
Isotope Atom Count0
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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CatalogName
ZGB81284-01Lauroyl coenzyme A ammonium
GTR19268691-01Azo Coenzyme A ammonium
HY-N15805Azo Coenzyme A (ammonium)
ZGB81287-01Stearoyl coenzyme A ammonium
HY-N1582130:0 Coenzyme A (ammonium)
CJB04348-01Tetradecyl coenzyme A (ammonium salt)
GTR19266222-0130:0 Coenzyme A ammonium
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HY-W855075AMethyl coenzyme M (ammonium)
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