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Coenzyme A trilithium salt

CAT: 0862-GE3164-500mgSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0862-GE3164-500mgSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
18439-24-2
EC Number
242-317-9
MDL Number
MFCD00075848
HS Code
29349990
Purity
75.00%
Molecular Formula
C21H33Li3N7O16P3S
Molecular Weight
785.33
Storage Conditions
-20°C
Hazardous Class
Not hazardous

Chemical Information

coenzyme a, trilithium salt
CAS Number18439-24-2
PubChem CID87641
IUPAC Nametrilithium;[(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-sulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
Molecular FormulaC21H33Li3N7O16P3S
Molecular Weight785.4
Topological Polar Surface Area356
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count21
Rotatable Bond Count18
Heavy Atom Count51
Formal Charge0
Complexity1250
SMILES
[Li+].[Li+].[Li+].CC(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-])[C@H](C(=O)NCCC(=O)NCCS)O
InChI
InChI=1S/C21H36N7O16P3S.3Li/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28;;;/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35);;;/q;3*+1/p-3/t11-,14-,15-,16+,20-;;;/m1.../s1
InChIKey
QSCBPHBAFBVXRK-FFKZSOHASA-K
Chemical Structure
2D Structure
2D structure of coenzyme a, trilithium salt
CAS: 18439-24-2
CID: 87641
Formula: C21H33Li3N7O16P3S
MW: 785.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight785.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count21
Rotatable Bond Count18
Exact Mass785.1397455
Monoisotopic Mass785.1397455
Topological Polar Surface Area356 Ų
Heavy Atom Count51
Formal Charge0
Complexity1250
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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