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2-Chlorooctanoyl-CoA

CAT: 0013-GTR19253792-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253792-01Size:10 mg
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Description
2-Chlorooctanoyl-CoA (2-Chlorooctanoyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
149542-21-2
Smiles
O[C@H]1[C@H] (N2C=3C (N=C2) =C (N) N=CN3) O[C@H] (COP (OP (OCC ([C@H] (C (NCCC (NCCSC (C (CCCCCC) Cl) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C29H49ClN7O17P3S
Molecular Weight
928.18
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-Chlorooctanoyl-coenzyme A
CAS Number149542-21-2
PubChem CID192446
IUPAC NameS-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-chlorooctanethioate
Molecular FormulaC29H49ClN7O17P3S
Molecular Weight928.2
XLogP-2.1
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count26
Heavy Atom Count58
Formal Charge0
Complexity1520
SMILES
CCCCCCC(C(=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)Cl
InChI
InChI=1S/C29H49ClN7O17P3S/c1-4-5-6-7-8-17(30)28(42)58-12-11-32-19(38)9-10-33-26(41)23(40)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-22(53-55(43,44)45)21(39)27(52-18)37-16-36-20-24(31)34-15-35-25(20)37/h15-18,21-23,27,39-40H,4-14H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t17?,18-,21-,22-,23+,27-/m1/s1
InChIKey
SNCMDUSFYNOAEN-PMDCUQHOSA-N
Chemical Structure
2D Structure
2D structure of 2-Chlorooctanoyl-coenzyme A
CAS: 149542-21-2
CID: 192446
Formula: C29H49ClN7O17P3S
MW: 928.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight928.2
XLogP3-2.1
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count26
Exact Mass927.1807030
Monoisotopic Mass927.1807030
Topological Polar Surface Area389 Ų
Heavy Atom Count58
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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