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Coenzyme A, Sodium salt

CAT: 1573-A-17-10MGSize: 1 PCDry Ice: NoHazardous: No
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CAT#:1573-A-17-10MGSize:1 PC
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CAS Number
55672-92-9
Synonyms
CoA Na2
Purity
≥ 98%
Smiles
SCCNC (CCNC (C (C (C) (COP ([O-]) (OP ([O-]) (OCC (C (C1O) OP (O) ([O-]) =O) OC1N (C2=NC=N3) C=NC2=C3N) =O) =O) C) O) =O) =O.[Na+]
Molecular Formula
C21H33N7O16P3S · xNa · yH2O
Molecular Weight
767.53 g/mol (free acid basis)
Shipping Conditions
Ambient temperature (styrofoam + ice gels)
Storage Conditions
-20°C
Package Size
10mg
Notes
Research Use Only

Chemical Information

Coenzyme A sodium salt hydrate
CAS Number55672-92-9
PubChem CID91872616
IUPAC Namesodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate;hydrate
Molecular FormulaC21H37N7NaO17P3S
Molecular Weight807.5
Topological Polar Surface Area351
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count22
Rotatable Bond Count18
Heavy Atom Count50
Formal Charge0
Complexity1280
SMILES
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.O.[Na+]
InChI
InChI=1S/C21H36N7O16P3S.Na.H2O/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);;1H2/q;+1;/p-1/t11-,14-,15-,16+,20-;;/m1../s1
InChIKey
SYTRWOCXZXQBPW-CLVRNSBASA-M
Chemical Structure
2D Structure
2D structure of Coenzyme A sodium salt hydrate
CAS: 55672-92-9
CID: 91872616
Formula: C21H37N7NaO17P3S
MW: 807.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight807.5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count22
Rotatable Bond Count18
Exact Mass807.10771919
Monoisotopic Mass807.10771919
Topological Polar Surface Area351 Ų
Heavy Atom Count50
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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