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Acetyl coenzyme A trilithium

CAT: 0926-NA46990-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-NA46990-01Size:10 mg
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CAS Number
75520-41-1
Synonyms
Acetyl-S-CoA Li3
MDL Number
MFCD00167406
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
Molecular Formula
C23H35Li3N7O17P3S
Molecular Weight
827.37 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

acetylcoenzyme a, trilithium salt
CAS Number75520-41-1
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: 75520-41-1
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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