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Acetyl Coenzyme A Lithium Salt

CAT: 0572-TRC-A172145-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A172145-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
32140-51-5
Synonyms
Lithium acetyl-CoA; Coenzyme A, S-acetate, lithium salt;
Hazard Statement
No Data Available
Smiles
NC1=C2C(N([C@H]3[C@H](O)[C@H](OP(O)(O)=O)[C@@H](COP(OP(O)(OCC([C@@H](O)C(NCCC(NCCSC(C)=O)=O)=O)(C)C)=O)(O)=O)O3)C=N2)=NC=N1.[Li]
Molecular Formula
C23H38N7O17P3S . Lix
InChI
InChi=1S/C23H38N7O17P3S.3Li/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)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);;;/q;3*+1/p-3/t13-,16-,17-,18+,22-;;;/m1.../s1
Additionnal Information
IUPAC name: Lithium S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) ethanethioate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

acetylcoenzyme a, trilithium salt
CAS Number32140-51-5
PubChem CID16218870
IUPAC Nametrilithium;[(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] hydrogen phosphate
Molecular FormulaC23H35Li3N7O17P3S
Molecular Weight827.5
Topological Polar Surface Area397
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count22
Rotatable Bond Count20
Heavy Atom Count54
Formal Charge0
Complexity1360
SMILES
[Li+].[Li+].[Li+].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)OP(=O)(O)[O-])O
InChI
InChI=1S/C23H38N7O17P3S.3Li/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)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);;;/q;3*+1/p-3/t13-,16-,17-,18+,22-;;;/m1.../s1
InChIKey
FTRFBNATWBKIQU-JHJDYNLLSA-K
Chemical Structure
2D Structure
2D structure of acetylcoenzyme a, trilithium salt
CAS: 32140-51-5
CID: 16218870
Formula: C23H35Li3N7O17P3S
MW: 827.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight827.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count22
Rotatable Bond Count20
Exact Mass827.1503101
Monoisotopic Mass827.1503101
Topological Polar Surface Area397 Ų
Heavy Atom Count54
Formal Charge0
Complexity1360
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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